1-cyclopropyl-5-oxo-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 790920
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1cccnc1
• InChI: InChI=1S/C15H19N3O2/c19-14-8-12(10-18(14)13-3-4-13)15(20)17-7-5-11-2-1-6-16-9-11/h1-2,6,9,12-13H,3-5,7-8,10H2,(H,17,20)
• InChIKey: HAKLVZHJPGRKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[2-(3-pyridinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.374251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.390413
• LogD (pH = 7.4): -0.3008269
• Log P: -0.2995214
• 摩尔折射率: 74.3813 cm^3
• 极化性: 28.816797 Å^3
• 极化表面积: 62.3 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: 1
• Log P: -0.78
• LOG S: -0.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5