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

• ChemBase编号: 841785
• 分子式: C12H16N2O4S2
• 平均质量: 316.39644
• 单一同位素质量: 316.055149
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1CC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C12H16N2O4S2/c15-11(16)10-8-3-4-13-6-9(8)19-12(10)20(17,18)14-5-7-1-2-7/h7,13-14H,1-6H2,(H,15,16)
• InChIKey: NPOGWMNEYQFDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(cyclopropylmethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(cyclopropylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5527147
• LogD (pH = 7.4): -1.6531295
• Log P: -1.5534185
• 摩尔折射率: 74.9182 cm^3
• 极化性: 29.664133 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -1.73
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4