(3S,6S)-6-(methylamino)-4,4-diphenylheptan-3-yl acetate hydrochloride

• ChemBase编号: 175567
• 分子式: C22H30ClNO2
• 平均质量: 375.9321
• 单一同位素质量: 375.19650689
• SMILES: C([C@@H](C(C[C@@H](NC)C)(c1ccccc1)c1ccccc1)OC(=O)C)C.Cl
• Canonical SMILES: CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H](NC)C)OC(=O)C.Cl
• InChI: InChI=1S/C22H29NO2.ClH/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;1H/t17-,21-;/m0./s1
• InChIKey: QOWPUUFVFLIYRR-PVMVIUQGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6S)-6-(methylamino)-4,4-diphenylheptan-3-yl acetate hydrochloride
• IUPAC传统名: L-α-acetyl-N-normethadol hydrochloride
• 别名: (αS)-α-Ethyl-β-[(2S)-2-(methylamino)propyl]-β-phenylbenzeneethanol Acetate (Ester) Hydrochloride; [S-(R*,R*)]-α-Ethyl-β-[2-(methylamino)propyl]-β-phenylbenzeneethanol Acetate (Ester) Hydrochloride; (-)-α-Noracetylmethadol Hydrochloride; L-α-Acetyl-N-normethadol Hydrochloride; l-α-Acetylnormethadol Hydrochloride; nor-LAAM Hydrochloride; α-l-Noracetylmethadol Hydrochloride; (-)-α-Noracetylmethadol Hydrochloride

登记号

• CAS号: 55096-75-8
• PubChem SID: 164231477
• PubChem CID: 135259

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2705826
• LogD (pH = 7.4): 1.7387435
• Log P: 4.5017214
• 摩尔折射率: 112.5629 cm^3
• 极化性: 40.66775 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N660600

An active N-demethylated metabolite of the μ-opioid receptor agonist (-)-α-Acetylmethadol (A186325).

参考文献

• Borzelleca, J.F. et al.: J. Appl. Toxicol., 15, 339 (1995)
• McGivney, W.T. et al.: J. Phamacol. Exp. Therap., 216, 299 (1995)
• Holtzman, S.G. et al.: Pharmacol. Biochem. Behav., 10, 565 (1979)