5-acetyl-6-methyl-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 696430
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C17H25N3O3/c1-10(2)20-6-5-13(9-20)8-18-16(22)15-7-14(12(4)21)11(3)19-17(15)23/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,22)(H,19,23)
• InChIKey: ULPAHDPIHKPNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.213866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3245409
• LogD (pH = 7.4): -1.7049404
• Log P: -0.37562445
• 摩尔折射率: 90.9446 cm^3
• 极化性: 34.129757 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.57
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5