2-({[(3R,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 627276
• 分子式: C17H24F4N2O2
• 平均质量: 364.3782728
• 单一同位素质量: 364.1773909
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C17H24F4N2O2/c1-22(4-5-24)7-13-9-23(10-14(13)11-25)8-12-2-3-15(6-16(12)18)17(19,20)21/h2-3,6,13-14,24-25H,4-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: XEXKSVVBPIRHNV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.198349
• LogD (pH = 7.4): -0.7985521
• Log P: 1.2993369
• 摩尔折射率: 88.9539 cm^3
• 极化性: 33.12866 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.66
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8