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

• ChemBase编号: 835199
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H19N3O4S/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-21(19,20)16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)
• InChIKey: QZJFAKXDBXBSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.061437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.609111
• LogD (pH = 7.4): -1.6091104
• Log P: -1.6091104
• 摩尔折射率: 79.2162 cm^3
• 极化性: 30.566252 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -1.05
• LOG S: -1.9
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4