2-[(1-carboxy-3-methylbutan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 687191
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: c1(S(=O)(=O)NC(CC(=O)O)C(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)CC(C(C)C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O6S2/c1-7(2)9(5-11(17)18)16-24(21,22)14-12(13(19)20)8-3-4-15-6-10(8)23-14/h7,9,15-16H,3-6H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: ZOZAVUKNDMLXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-carboxy-3-methylbutan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1-carboxy-3-methylbutan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[1-(carboxymethyl)-2-methylpropyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7286458
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.0028918
• LogD (pH = 7.4): -4.668106
• Log P: -1.5026414
• 摩尔折射率: 87.1746 cm^3
• 极化性: 34.676464 Å^3
• 极化表面积: 132.8 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: 7
• 质子供体: 4
• Log P: 0.4
• LOG S: -4.36
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 6