6-methyl-2-oxo-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 534819
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(=O)[nH]c(c1)C)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)CNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H19N3O3/c1-12-7-14(9-16(22)20-12)18(24)19-10-13-8-17(23)21(11-13)15-5-3-2-4-6-15/h2-7,9,13H,8,10-11H2,1H3,(H,19,24)(H,20,22)
• InChIKey: VXAHKRCLSSSUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13882712
• LogD (pH = 7.4): -0.13892911
• Log P: -0.13882485
• 摩尔折射率: 91.5549 cm^3
• 极化性: 34.11362 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.02
• LOG S: -2.9
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4