N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846468
• 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(cc1C)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-10-6-11(2)18-15(22)14(10)16(23)19-12-7-13(21)20(8-12)9-17(3,4)5/h6,12H,7-9H2,1-5H3,(H,18,22)(H,19,23)
• InChIKey: KEAIUJHGUUDRPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.1827 cm^3
• 极化性: 33.74774 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
• Acid pKa: 11.034633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33222276
• LogD (pH = 7.4): 0.3321349
• Log P: 0.33222413

Provided by Chembridge

• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.87