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

• ChemBase编号: 460680
• 分子式: C19H24N4O5S
• 平均质量: 420.48266
• 单一同位素质量: 420.14674089
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H](CO)CCC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC[C@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O5S/c20-29(27,28)16-6-3-13(4-7-16)10-21-18(25)17-8-5-14(22-19(17)26)11-23-9-1-2-15(23)12-24/h3-8,15,24H,1-2,9-12H2,(H,21,25)(H,22,26)(H2,20,27,28)/t15-/m1/s1
• InChIKey: SAOZVIKZITWOOK-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.2021 cm^3
• 极化性: 42.2329 Å^3
• 极化表面积: 141.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.895044
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4174178
• LogD (pH = 7.4): -1.6631223
• Log P: -1.0092859

Provided by Chembridge

• 极化表面积: 145.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 4
• Log P: -1.58
• LOG S: -2.23