(1R,9S)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

• ChemBase编号: 176330
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1([C@@H]2C([C@@](CC1)(c1c(C2)ccc(c1)O)C)C)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC[C@@]2(C([C@@H]1Cc1c2cc(cc1)O)C)C)C
• InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14?,18-,19+/m0/s1
• InChIKey: VOKSWYLNZZRQPF-GGUZCGDUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• IUPAC传统名: (1R,9S)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• 别名: (2R,6R,11R)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-buten-1-yl)-2,6-methano-3-benzazocin-8-ol; cis-(-)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol; (-)-α-Pentazocine; Levopentazocine; l-Pentazocine; (-)-cis-Pentazocine

登记号

• CAS号: 7488-49-5
• PubChem SID: 164232240
• PubChem CID: 12259680

理论计算性质

• Acid pKa: 10.421619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8584462
• LogD (pH = 7.4): 1.9896134
• Log P: 3.89362
• 摩尔折射率: 89.7993 cm^3
• 极化性: 34.580894 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P274295

Mixed opioid agonist-antagonist. Controlled substance. Analgesic (narcotic).

参考文献

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Brogden, et al.: Drugs, 5, 6 (1971)
• Camu, F., et al.: Eur. J. Clin. Pharmacol., 19, 259 (1971)