(2R)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 583632
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: C(c1c(CNC(=O)[C@@]2(NCCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C([C@@]1(C)CCCN1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O/c1-13(7-4-8-19-13)12(20)18-9-10-5-2-3-6-11(10)14(15,16)17/h2-3,5-6,19H,4,7-9H2,1H3,(H,18,20)/t13-/m1/s1
• InChIKey: CYZQGKOMNRKAJO-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 2-methyl-N-[2-(trifluoromethyl)benzyl]-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.587623
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8588996
• LogD (pH = 7.4): -0.08393935
• Log P: 2.3546796
• 摩尔折射率: 70.0828 cm^3
• 极化性: 26.295485 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.68
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4