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

• ChemBase编号: 437552
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1cnccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c20-14-8-11(10-19(14)13-3-4-13)15(21)18-7-6-17-12-2-1-5-16-9-12/h1-2,5,9,11,13,17H,3-4,6-8,10H2,(H,18,21)
• InChIKey: FKYYLWWKPOZZRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3146461
• LogD (pH = 7.4): -1.043539
• Log P: -1.0381567
• 摩尔折射率: 79.2965 cm^3
• 极化性: 29.971731 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6