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

• ChemBase编号: 510387
• 分子式: C12H16N2O4S2
• 平均质量: 316.39644
• 单一同位素质量: 316.055149
• SMILES: c1(S(=O)(=O)NC2CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C12H16N2O4S2/c15-11(16)10-8-4-5-13-6-9(8)19-12(10)20(17,18)14-7-2-1-3-7/h7,13-14H,1-6H2,(H,15,16)
• InChIKey: IFLIJKTVMLLDOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4231579
• LogD (pH = 7.4): -1.5239354
• Log P: -1.4238579
• 摩尔折射率: 74.7884 cm^3
• 极化性: 29.66413 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -1.75
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3