Metabolite (+)-3-Methoxymorphinan

Name
(+)-3-Methoxymorphinan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
SH6R750LWZ
CAS number
1531-23-3
Weight
Average: 257.3706
Monoisotopic: 257.177964363
Chemical Formula
C17H23NO
InChI Key
ILNSWVUXAPSPEH-PVAVHDDUSA-N
InChI
InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
IUPAC Name
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES
[H][[email protected]]12CCCC[[email protected]]11CCN[[email protected]]2CC2=CC=C(OC)C=C12
Reactions
Human Metabolome Database
HMDB0014045
ChemSpider
24693630
ChEMBL
CHEMBL1638
ZINC
ZINC000001611775
Wikipedia
3-Methoxymorphinan
Predicted Properties
PropertyValueSource
Water Solubility0.00272 mg/mLALOGPS
logP3.8ALOGPS
logP3.11ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.27 m3·mol-1ChemAxon
Polarizability29.67 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon