Metabolite Dinor-levomethadyl acetate

Name
Dinor-levomethadyl acetate
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 325.4446
Monoisotopic: 325.204179113
Chemical Formula
C21H27NO2
InChI Key
FYQILXMAOLDNOY-JXFKEZNVSA-N
InChI
InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/t16-,20-/m0/s1
IUPAC Name
(3S,6S)-6-amino-4,4-diphenylheptan-3-yl acetate
SMILES
CC[[email protected]](OC(C)=O)C(C[[email protected]](C)N)(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.00149 mg/mLALOGPS
logP4.7ALOGPS
logP4.07ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.79 m3·mol-1ChemAxon
Polarizability36.91 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon