2-(methylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 560894
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(ncc1)NC)CCCc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-21-18-12-16(9-10-22-18)20(26)23-17-13-19(25)24(14-17)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,22)(H,23,26)
• InChIKey: DRCKGKYUXRZHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5029522
• LogD (pH = 7.4): 1.5971221
• Log P: 1.598476
• 摩尔折射率: 102.4529 cm^3
• 极化性: 38.210617 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6