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

• ChemBase编号: 789492
• 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)Cc1cnccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cc1cccnc1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)16-6-2-1-5-14(16)11-25-12-15(9-18(25)27)24-17(26)8-13-4-3-7-23-10-13/h1-7,10,15H,8-9,11-12H2,(H,24,26)
• InChIKey: OHCCSNNFPATTBX-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-3-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.678372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.574982
• LogD (pH = 7.4): 1.6548772
• Log P: 1.6560245
• 摩尔折射率: 92.6147 cm^3
• 极化性: 34.702206 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: -3.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5