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

• ChemBase编号: 381989
• 分子式: C18H22N4O5S
• 平均质量: 406.45608
• 单一同位素质量: 406.13109082
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](CC1)O)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N4O5S/c19-28(26,27)15-4-1-12(2-5-15)9-20-17(24)16-6-3-13(21-18(16)25)10-22-8-7-14(23)11-22/h1-6,14,23H,7-11H2,(H,20,24)(H,21,25)(H2,19,26,27)/t14-/m1/s1
• InChIKey: BYBGVWDNGBNOCD-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.89261
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.573584
• LogD (pH = 7.4): -1.9157363
• Log P: -1.5266485
• 摩尔折射率: 105.5575 cm^3
• 极化性: 40.402172 Å^3
• 极化表面积: 141.83 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: -2.72
• LOG S: -1.15
• 极化表面积: 145.59 Å^2
• 可自由旋转的化学键: 6