5-oxo-1-(propan-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 749245
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-10(2)21-9-12(7-14(21)22)15(23)20-8-11-4-3-5-13(6-11)24-16(17,18)19/h3-6,10,12H,7-9H2,1-2H3,(H,20,23)
• InChIKey: CLIYSSGCJKTSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(propan-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-[3-(trifluoromethoxy)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.740063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.36842
• LogD (pH = 7.4): 2.3684196
• Log P: 2.36842
• 摩尔折射率: 76.8097 cm^3
• 极化性: 30.49545 Å^3
• 极化表面积: 58.64 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: 1.8
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6