1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

• ChemBase编号: 179480
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: c1cc(ccc1[C@H](C1(CCCCC1)O)CN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)[C@H](C1(O)CCCCC1)CN(C)C
• InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
• InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• IUPAC传统名: 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• 别名: 1-[(1S)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol; (-)-Venlafaxine; S-Venlafaxine

登记号

• CAS号: 93413-44-6
• PubChem SID: 164235390
• PubChem CID: 11846746

理论计算性质

• Acid pKa: 14.420212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.412785
• LogD (pH = 7.4): 1.221672
• Log P: 2.7385228
• 摩尔折射率: 83.0242 cm^3
• 极化性: 32.606743 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Ethyl Acetate
• 外观: White Solid
• 熔点: 102-104°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - V120008

A optically active version of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.

参考文献

• Jones, G., et al.: J. Mol. Biol., 267, 727 (1997)
• Bissantz, C., et al.: J. Med. Chem., 43, 4759 (1997)
• Hou, T., et al.: Curr. Pharm. Des., 10, 1011 (1997)
• Kellenberger, E., et al.: Proteins, 57, 225 (1997)