2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 685039
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1(O)CCCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H22N2O5S2/c18-13(19)12-10-4-7-16-8-11(10)23-14(12)24(21,22)17-9-15(20)5-2-1-3-6-15/h16-17,20H,1-9H2,(H,18,19)
• InChIKey: GKURXJYSEYRBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1-hydroxycyclohexyl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394825
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.3003541
• LogD (pH = 7.4): -1.4010694
• Log P: -1.301055
• 摩尔折射率: 90.1723 cm^3
• 极化性: 35.81049 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 4
• Log P: 0.43
• LOG S: -2.3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 4