(3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

• ChemBase ID: 1309
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: O([C@H](C(C[C@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C
• Canonical SMILES: CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C
• InChI: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1
• InChIKey: XBMIVRRWGCYBTQ-GCJKJVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate
• IUPAC Traditional name: betacetylmethadol
• Synonyms: Betacetylmethadol

Database IDs

• CAS Number: 17199-59-6
• PubChem SID: 46508290; 160964769
• PubChem CID: 62710

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4385403
• LogD (pH = 7.4): 2.4523962
• Log P: 4.8847694
• Molar Refractivity: 117.8576 cm^3
• Polarizability: 42.51397 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.78
• LOG S: -5.3
• Solubility (Water): 1.79e-03 g/l

DETAILS

DrugBank - DB01522

• Drug Groups: illicit; experimental
• Description: A narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]