6-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 480499
• 分子式: C19H25N5O4S
• 平均质量: 419.4979
• 单一同位素质量: 419.16272531
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)CN)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H25N5O4S/c20-9-14-7-8-24(11-14)12-15-3-6-17(19(26)23-15)18(25)22-10-13-1-4-16(5-2-13)29(21,27)28/h1-6,14H,7-12,20H2,(H,22,25)(H,23,26)(H2,21,27,28)
• InChIKey: VWZVEUHIMGDEJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711046
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.3306723
• LogD (pH = 7.4): -4.2950373
• Log P: -2.202535
• 摩尔折射率: 112.1986 cm^3
• 极化性: 43.107967 Å^3
• 极化表面积: 147.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.3
• LOG S: -1.6
• 极化表面积: 151.38 Å^2
• 可自由旋转的化学键: 7