Metabolite Nor-levomethadyl acetate (nor-LAAM)

Name
Nor-levomethadyl acetate (nor-LAAM)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Y4G2SI35XZ
CAS number
Not Available
Weight
Average: 339.4712
Monoisotopic: 339.219829177
Chemical Formula
C22H29NO2
InChI Key
VWCUGCYZZGRKEE-UWJYYQICSA-N
InChI
InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m0/s1
IUPAC Name
(3S,6S)-6-(methylamino)-4,4-diphenylheptan-3-yl acetate
SMILES
CC[C@H](OC(C)=O)C(C[C@H](C)NC)(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0059000000-6196ce4e92582a5c161e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7c4fffa50603f8c910e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2091000000-f588a8b52be8fee0ed18
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-06464f476e9b46a53d83
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6490000000-a821bbad3b83078f4a6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-8940000000-8ff9cf4b144d661cdc34
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.35408
predicted
DeepCCS 1.0 (2019)
[M+H]+183.71208
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.63766
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C16661
ChemSpider
119159
ChEBI
80647
ZINC
ZINC000002575722
Predicted Properties
PropertyValueSource
Water Solubility0.000713 mg/mLALOGPS
logP4.85ALOGPS
logP4.5Chemaxon
logS-5.7ALOGPS
pKa (Strongest Basic)10.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.33 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity112.56 m3·mol-1Chemaxon
Polarizability38.72 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon