2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 787700
• 分子式: C12H16N2O4S2
• 平均质量: 316.39644
• 单一同位素质量: 316.055149
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H16N2O4S2/c15-11(16)10-8-3-4-13-7-9(8)19-12(10)20(17,18)14-5-1-2-6-14/h13H,1-7H2,(H,15,16)
• InChIKey: ASYHVNSOOFDUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(pyrrolidin-1-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7037983
• LogD (pH = 7.4): -1.7923759
• Log P: -1.7046081
• 摩尔折射率: 75.4139 cm^3
• 极化性: 29.664108 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -1.66
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2