(1R,9R,10R)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

• ChemBase编号: 130435
• 分子式: C24H29NO
• 平均质量: 347.49316
• 单一同位素质量: 347.22491455
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@H]34)c2c1)CCc1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23+,24+/m0/s1
• InChIKey: CFBQYWXPZVQQTN-QPTUXGOLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R,10R)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol; (1R,9R,10R)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-trien-4-ol
• IUPAC传统名: phenomorphan
• 别名: 17-(2-Phenylethyl)morphinan-3-ol; 1,3,4,9,10,10a-Hexahydro-11-phenethyl-2H-10,4a-iminoethanophenanthren-6-ol; 3-Hydroxy-N-phenethylmorphinan; MCL 112; N-Phenethyl-3-hydroxymorphinan; NIH 7274; (-)-3-hydroxy- ''N''- (2-phenylethyl) morphinan; Phenomorphan

登记号

• CAS号: 468-07-5
• PubChem SID: 162224714
• PubChem CID: 5362458
• Chemspider ID: 16735962
• 美国药典/FDA物质标识码: 26HXE4B73P
• 维基百科标题: Phenomorphan

理论计算性质

• Acid pKa: 9.999367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8688412
• LogD (pH = 7.4): 2.2910092
• Log P: 4.3707323
• 摩尔折射率: 107.4485 cm^3
• 极化性: 41.782124 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: Class A (UK); Schedule I (US)

详细说明

Toronto Research Chemicals - P316900

Controlled substance (opiate).

参考文献

• Grussner, et al.: Helv. Chim. Acta, 40, 1232 (1957)
• Farahmandfar, M., et al.: Eur. J. Pharmacol., 669, 66 (1957)