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

• ChemBase编号: 596739
• 分子式: C12H15N3O5S2
• 平均质量: 345.3946
• 单一同位素质量: 345.0453126
• SMILES: c1(S(=O)(=O)NC2C(=O)NCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O=C1NCCC1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H15N3O5S2/c16-10-7(2-4-14-10)15-22(19,20)12-9(11(17)18)6-1-3-13-5-8(6)21-12/h7,13,15H,1-5H2,(H,14,16)(H,17,18)
• InChIKey: RRVWGULCNVXSQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8393476
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.338181
• LogD (pH = 7.4): -3.4400716
• Log P: -3.3388696
• 摩尔折射率: 78.4214 cm^3
• 极化性: 30.988018 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.74
• LOG S: -0.69
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 3