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

• ChemBase编号: 660478
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O5S2/c19-9-11-3-1-10(2-4-11)7-18-25(22,23)16-14(15(20)21)12-5-6-17-8-13(12)24-16/h10-11,17-19H,1-9H2,(H,20,21)/t10-,11-
• InChIKey: NWNSZYCDMCVSAD-XYPYZODXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.83952
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2907146
• LogD (pH = 7.4): -1.3911293
• Log P: -1.2914184
• 摩尔折射率: 95.1215 cm^3
• 极化性: 37.634083 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.44
• LOG S: -2.41
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5