Metabolite Dinor-levomethadyl acetate

Name
Dinor-levomethadyl acetate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
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[C@H](OC(C)=O)C(C[C@H](C)N)(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0049000000-919124b83f9a753e1489
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-bf6786969a38ff2bb3fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1191000000-eac5b27211d2eba41be7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-06464f476e9b46a53d83
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6v-6890000000-efa28e46b74c6d9c00fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-7950000000-cb6df1eeec5527e4865a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.1426613
predicted
DarkChem Lite v0.1.0
[M-H]-180.06409
predicted
DeepCCS 1.0 (2019)
[M+H]+190.6450613
predicted
DarkChem Lite v0.1.0
[M+H]+182.4221
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.6408613
predicted
DarkChem Lite v0.1.0
[M+Na]+189.38924
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C16662
ChemSpider
25046019
ChEBI
80648
ChEMBL
CHEMBL1201402
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
Polarizability36.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon