(1R,2R)-2-{[benzyl(2H3)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol

• ChemBase编号: 161493
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: C1CCC[C@@]([C@H]1CN(Cc1ccccc1)C)(c1cc(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H29NO2/c1-23(16-18-9-4-3-5-10-18)17-20-11-6-7-14-22(20,24)19-12-8-13-21(15-19)25-2/h3-5,8-10,12-13,15,20,24H,6-7,11,14,16-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: BDLHYNRDCFWMAA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-{[benzyl(^2H₃)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-{[benzyl(^2H₃)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol
• 别名: 1-(3-Methoxyphenyl)-2-[[methyl(phenylmethyl)amino]methyl]-cyclohexanol; rac N-Benzyl-N-desmethyl Tramadol-d3

登记号

• PubChem SID: 162255628
• PubChem CID: 71313807

理论计算性质

• Acid pKa: 13.795189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8372616
• LogD (pH = 7.4): 2.2425444
• Log P: 4.1743345
• 摩尔折射率: 102.8818 cm^3
• 极化性: 40.45921 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Dimethyl Sulfoxide
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - B234922

Tramadol analog.