5,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 474539
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H21N3O4S/c1-10-9-12(14(19)16-11(10)2)13(18)15-5-8-22(20,21)17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: BMNJMKDLPQPSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2351645
• LogD (pH = 7.4): -1.235259
• Log P: -1.2351632
• 摩尔折射率: 84.4957 cm^3
• 极化性: 32.393135 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.71
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4