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

• ChemBase编号: 336087
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OC(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)24-13-3-1-2-10(6-13)8-20-15(23)11-7-14(22)21(9-11)12-4-5-12/h1-3,6,11-12H,4-5,7-9H2,(H,20,23)
• InChIKey: XATOIQHIRSSBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0606015
• LogD (pH = 7.4): 2.0606012
• Log P: 2.0606015
• 摩尔折射率: 74.8535 cm^3
• 极化性: 29.801386 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: 1.28
• LOG S: -2.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6