Showing Compound Card for Spiroxamine (CDB006307)

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Record Information
Version1.0
Created at2020-07-28 20:26:23 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006307
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameSpiroxamine
DescriptionSpiroxamine, also known as KWG4168 or impulse, belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review a significant number of articles have been published on Spiroxamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(8-Tert-butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amineChEBI
8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamineChEBI
ImpulseChEBI
KWG4168ChEBI
ProsperChEBI
8-Tert-butyl-1,4-dioxaspiro(4.5)decan-2-ylmethyl(ethyl)(propyl)amineMeSH
Chemical FormulaC18H35NO2
Average Molecular Weight297.476
Monoisotopic Molecular Weight297.266779369
IUPAC Name({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine
Traditional Nameprosper
CAS Registry Number118134-30-8
SMILES
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
InChI Identifier
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
InChI KeyPUYXTUJWRLOUCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.34ALOGPS
logP4.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.7 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.38 m³·mol⁻¹ChemAxon
Polarizability37.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSpiroxamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSpiroxamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-0006-0900000000-c8b2f6fac8e54de5cf102020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 8V, positivesplash10-0002-0090000000-d061e6c89e046ac9d4b62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 17V, positivesplash10-0005-0790000000-741d49666a400ebe73822020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 26V, positivesplash10-0006-0900000000-42925e42443dc51a007d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-0f6x-0900000000-955d4948207578d370ef2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 44V, positivesplash10-0udl-1900000000-d8a9e7b65e9fa70e90e62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 53V, positivesplash10-0udi-3900000000-a16014e35f74ca2446fb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 32V, positivesplash10-0006-0900000000-9296c492e8a6fcfaf40e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 47V, positivesplash10-0udi-1900000000-0a044dfb9d003331d3ba2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-0006-0900000000-245285390e23444ee1102020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-0007-0940000000-b0db159f2b6c75dcdc952020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 8V, positivesplash10-0006-0900000000-08f7c96d1dd63c3a15862020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0f6x-0910000000-7d4aef5dc8b56c98005f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0006-0920000000-2e535c9f307474fe49be2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0006-0930000000-dbc703321aa754f369082020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-0090000000-44a2c9cd5ed56fea312d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0007-0950000000-aab9f18448d63a23297b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0006-0900000000-d7809b38b3865c4cb33a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0006-0900000000-97758d0d867d3b9ec1e72020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0290000000-c973da4e966f1a8410d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f97-7980000000-7384eb650ba6cc1122292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r7-9700000000-c815f5bc5a89b65d02e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1690000000-aecacb2497959899f26c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-6490000000-2bbfef228928738f442c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kgc-9710000000-8750bc16c7d4cb22abca2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258432
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77719
KEGG Compound IDC11124
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9242
References
General ReferencesNot Available