[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 583659
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2O/c1-3-21(2)8-14-10-22(11-15(14)12-23)9-13-6-4-5-7-16(13)17(18,19)20/h4-7,14-15,23H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: XJMUSTQYKNOZCB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5464506
• LogD (pH = 7.4): -0.36335197
• Log P: 2.2035449
• 摩尔折射率: 87.1938 cm^3
• 极化性: 32.664528 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7