1-methyl-2-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 621733
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)17-10-9-16(20(26)22(17)3)19(25)21-14-11-18(24)23(12-14)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,21,25)
• InChIKey: VUUUBENXFRWMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-2-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-2-oxo-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.196544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2356884
• LogD (pH = 7.4): 1.2356886
• Log P: 1.2356886
• 摩尔折射率: 100.4283 cm^3
• 极化性: 37.789555 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4