6-[(3-aminopyrrolidin-1-yl)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 473046
• 分子式: C18H23N5O4S
• 平均质量: 405.47132
• 单一同位素质量: 405.14707524
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)N)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: NC1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O4S/c19-13-7-8-23(10-13)11-14-3-6-16(18(25)22-14)17(24)21-9-12-1-4-15(5-2-12)28(20,26)27/h1-6,13H,7-11,19H2,(H,21,24)(H,22,25)(H2,20,26,27)
• InChIKey: JJCREJUPZMQBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-aminopyrrolidin-1-yl)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3-aminopyrrolidin-1-yl)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-[(3-aminopyrrolidin-1-yl)methyl]-N-[4-(aminosulfonyl)benzyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.018003
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.94161
• LogD (pH = 7.4): -3.757254
• Log P: -2.1235666
• 摩尔折射率: 107.215 cm^3
• 极化性: 41.274097 Å^3
• 极化表面积: 147.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.49
• LOG S: -1.34
• 极化表面积: 151.38 Å^2
• 可自由旋转的化学键: 6