2,2,2-trifluoro-N-{[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}-N-(2H3)methylacetamide

• ChemBase编号: 166605
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: C1CCC[C@@]([C@H]1CN(C(=O)C(F)(F)F)C)(c1cc(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3NO3/c1-21(15(22)17(18,19)20)11-13-6-3-4-9-16(13,23)12-7-5-8-14(10-12)24-2/h5,7-8,10,13,23H,3-4,6,9,11H2,1-2H3/t13-,16+/m1/s1
• InChIKey: XWSNZUCHMFOJSF-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}-N-(^2H₃)methylacetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}-N-(^2H₃)methylacetamide
• 别名: (+/-)-N-Desmethyl Trifluoroacetotramadol-d3

登记号

• PubChem SID: 162260738
• PubChem CID: 71315798

理论计算性质

• Acid pKa: 13.794343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8090844
• LogD (pH = 7.4): 2.8090844
• Log P: 2.8090844
• 摩尔折射率: 83.5506 cm^3
• 极化性: 31.667704 Å^3
• 极化表面积: 49.77 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; Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - D295452

Tramadol derivative.