(2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 570597
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCC[C@@H]1CO
• InChI: InChI=1S/C15H19F3N2O3/c1-2-23-13-6-5-10(8-12(13)15(16,17)18)19-14(22)20-7-3-4-11(20)9-21/h5-6,8,11,21H,2-4,7,9H2,1H3,(H,19,22)/t11-/m1/s1
• InChIKey: CCWBKRQNTYHHGE-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1772106
• LogD (pH = 7.4): 2.1772103
• Log P: 2.1772106
• 摩尔折射率: 80.0801 cm^3
• 极化性: 29.191174 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5