(1R,2R)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol

• ChemBase编号: 166597
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: C1CCC[C@@]([C@H]1CNC)(c1cc(ccc1)OC)O
• Canonical SMILES: CNC[C@H]1CCCC[C@]1(O)c1cccc(c1)OC
• InChI: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: VUMQHLSPUAFKKK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol
• 别名: (1R,2R)-rel-1-(3-Methoxyphenyl)-2-[(methylamino)methyl]-cyclohexanol; cis-(+/-)-N-Demethyltramadol; N-Monodesmethyltramadol; Nortramadol; rac N-Desmethyl Tramadol; (1R,2R)-(+)-1-(3-Methoxyphenyl)-2-[(methylamino)methyl]-cyclohexanol; cis-(+)-1-(3-Methoxyphenyl)-2-[(methylamino)methyl]-cyclohexanol; (+)-N-Desmethyl Tramadol

登记号

• CAS号: 147762-57-0; 75377-45-6
• PubChem SID: 162260730
• PubChem CID: 12149038

理论计算性质

• Acid pKa: 13.795716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1453699
• LogD (pH = 7.4): -0.35361335
• Log P: 2.0668135
• 摩尔折射率: 72.9745 cm^3
• 极化性: 28.99411 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 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: Colourless Oil; Yellow Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere; Refrigerator

详细说明

Toronto Research Chemicals - D294725

An optically active metabolite of Tramadol.

Toronto Research Chemicals - D294700

A metabolite of Tramadol.

参考文献

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