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

• ChemBase编号: 701773
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: c1(S(=O)(=O)NC2CC(=O)N(C2)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCN1CC(CC1=O)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-2-5-18-8-9(6-12(18)19)17-25(22,23)15-13(14(20)21)10-3-4-16-7-11(10)24-15/h9,16-17H,2-8H2,1H3,(H,20,21)
• InChIKey: LLWMOWGXLCJMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-oxo-1-propylpyrrolidin-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(5-oxo-1-propylpyrrolidin-3-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(5-oxo-1-propylpyrrolidin-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: 2.839451
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2103126
• LogD (pH = 7.4): -2.3113005
• Log P: -2.2110107
• 摩尔折射率: 92.3496 cm^3
• 极化性: 36.438065 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: -0.35
• LOG S: -3.04
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 5