3-[(1S,2S)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol

• ChemBase编号: 166398
• 分子式: C13H19NO2
• 平均质量: 221.29546
• 单一同位素质量: 221.14157885
• SMILES: C1CCC[C@]([C@@H]1CN)(c1cc(ccc1)O)O
• Canonical SMILES: NC[C@@H]1CCCC[C@@]1(O)c1cccc(c1)O
• InChI: InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m0/s1
• InChIKey: MJTYLDGVLFSXDG-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,2S)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol
• IUPAC传统名: 3-[(1S,2S)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol
• 别名: 3-[(1S,2S)-2-(Aminomethyl)-1-hydroxycyclohexyl]phenol; (-)-O-Desmethyl-N,N-bisdesmethyl Tramadol

登记号

• PubChem SID: 162260531
• PubChem CID: 40424862

理论计算性质

• Acid pKa: 9.1840315
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5079147
• LogD (pH = 7.4): -0.64581835
• Log P: 0.6846154
• 摩尔折射率: 63.7176 cm^3
• 极化性: 25.233875 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 83-85°C

详细说明

Toronto Research Chemicals - D291150

A optically active metabolite of Tramadol.

参考文献

• Lintz, V.W., et al.: Arzneim.-Forsch./Drug Res., 31, II, 11, 1932 (1981)