2-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 649966
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c19-12(18-7-1-2-8-18)4-6-17-25(22,23)15-13(14(20)21)10-3-5-16-9-11(10)24-15/h16-17H,1-9H2,(H,20,21)
• InChIKey: MGAIMYTXPUVFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-oxo-3-(pyrrolidin-1-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.8395205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.572089
• LogD (pH = 7.4): -2.6725276
• Log P: -2.5727925
• 摩尔折射率: 92.9168 cm^3
• 极化性: 36.43807 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.38
• LOG S: -3.01
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 5