3-[(1R,2R)-2-{[bis(2H3)methylamino]methyl}-1-hydroxycyclohexyl]phenol

• ChemBase编号: 166602
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: C1CCC[C@@]([C@H]1CN(C)C)(c1cc(ccc1)O)O
• Canonical SMILES: CN(C[C@H]1CCCC[C@]1(O)c1cccc(c1)O)C
• InChI: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R)-2-{[bis(^2H₃)methylamino]methyl}-1-hydroxycyclohexyl]phenol
• IUPAC传统名: 3-[(1R,2R)-2-{[bis(^2H₃)methylamino]methyl}-1-hydroxycyclohexyl]phenol
• 别名: cis-(+/-)-3-[2-[(Dimethylamino-d6)methyl]-1-hydroxycyclohexyl]phenol; cis-(+/-)-2-[(Dimethylamino-d6)methyl]-1-(m-hydroxyphenyl)cyclohexanol; O-Desmethyl Tramadol-d6

登记号

• PubChem SID: 162260735
• PubChem CID: 44407381

理论计算性质

• Acid pKa: 9.616299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99180937
• LogD (pH = 7.4): 0.48243254
• Log P: 1.7186112
• 摩尔折射率: 73.7869 cm^3
• 极化性: 28.921167 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 143-146°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D294742

A labelled metabolite of Tramadol, an analgesic.

参考文献

• Frink, M.C., et al.: Arzneim-Forsch., 46, 1029 (1996)