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
- Levacetylmethadol Nor-levomethadyl acetate (nor-LAAM)
- Nor-levomethadyl acetate (nor-LAAM) Dinor-levomethadyl acetate
- Levacetylmethadol Nor-levomethadyl acetate (nor-LAAM)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.1426613 predictedDarkChem Lite v0.1.0 [M-H]- 180.06409 predictedDeepCCS 1.0 (2019) [M+H]+ 190.6450613 predictedDarkChem Lite v0.1.0 [M+H]+ 182.4221 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.6408613 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.38924 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C16662
- ChemSpider
- 25046019
- ChEBI
- 80648
- ChEMBL
- CHEMBL1201402
- Predicted Properties
Property Value Source Water Solubility 0.00149 mg/mL ALOGPS logP 4.7 ALOGPS logP 4.07 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 10.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.32 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.79 m3·mol-1 Chemaxon Polarizability 36.89 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon