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

• ChemBase编号: 521542
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O3/c1-21(5-6-23)8-13-9-22(10-14(13)11-24)16(25)12-3-2-4-15(7-12)17(18,19)20/h2-4,7,13-14,23-24H,5-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: BFXDKUKOKNIFCX-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6863241
• LogD (pH = 7.4): -1.0916488
• Log P: 0.51323056
• 摩尔折射率: 89.0666 cm^3
• 极化性: 32.92946 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7