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

• ChemBase编号: 547061
• 分子式: C16H18N2O5S2
• 平均质量: 382.45452
• 单一同位素质量: 382.06571369
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(c2occc2)CCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H18N2O5S2/c19-15(20)14-10-5-6-17-9-13(10)24-16(14)25(21,22)18-7-1-3-11(18)12-4-2-8-23-12/h2,4,8,11,17H,1,3,5-7,9H2,(H,19,20)
• InChIKey: KSAIALOLQFDJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8388326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8593077
• LogD (pH = 7.4): -0.94819355
• Log P: -0.8601135
• 摩尔折射率: 92.0876 cm^3
• 极化性: 36.126343 Å^3
• 极化表面积: 99.85 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: 2
• Log P: 0.97
• LOG S: -2.82
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3