1-cyclopropyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 622147
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1ncccc1C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCNc1ncccc1C
• InChI: InChI=1S/C16H22N4O2/c1-11-3-2-6-17-15(11)18-7-8-19-16(22)12-9-14(21)20(10-12)13-4-5-13/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,17,18)(H,19,22)
• InChIKey: HUSWAFOVLFHBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.50016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1831267
• LogD (pH = 7.4): -0.100748874
• Log P: 0.06972222
• 摩尔折射率: 84.6512 cm^3
• 极化性: 31.732079 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: -0.15
• LOG S: -2.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6