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

• ChemBase编号: 391140
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N[C@@H]2CC[C@H](CC2)O)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-9-3-1-8(2-4-9)16-23(20,21)14-12(13(18)19)10-5-6-15-7-11(10)22-14/h8-9,15-17H,1-7H2,(H,18,19)/t8-,9-
• InChIKey: WHTAMMQGTGUALY-KYZUINATSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1r,4r)-4-hydroxycyclohexyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1r,4r)-4-hydroxycyclohexyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(trans-4-hydroxycyclohexyl)amino]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: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9207392
• LogD (pH = 7.4): -2.021517
• Log P: -1.9214392
• 摩尔折射率: 85.6599 cm^3
• 极化性: 33.98887 Å^3
• 极化表面积: 115.73 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: 4
• Log P: -0.28
• LOG S: -1.59
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3