N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 377239
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ncccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)16-7-2-1-5-13(16)11-25-12-15(10-18(25)27)24-17(26)9-14-6-3-4-8-23-14/h1-8,15H,9-12H2,(H,24,26)
• InChIKey: OHLFRRXBRJKPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(pyridin-2-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.658447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0146258
• LogD (pH = 7.4): 2.0415199
• Log P: 2.0418746
• 摩尔折射率: 92.2427 cm^3
• 极化性: 34.702847 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5