5-chloro-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 518834
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CC(N(C(=O)c1cc(Cl)c[nH]c1=O)CC1CCC(=O)N1)C
• InChI: InChI=1S/C14H18ClN3O3/c1-8(2)18(7-10-3-4-12(19)17-10)14(21)11-5-9(15)6-16-13(11)20/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: DXJDUVCEQNFIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16494423
• LogD (pH = 7.4): -0.17042638
• Log P: -0.16487326
• 摩尔折射率: 79.5779 cm^3
• 极化性: 30.138315 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: -2.38
• LOG S: -0.75
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4