2-{[(3S,4R)-4-ethoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 471587
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@H](COC2)OCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O6S2/c1-2-22-10-7-21-6-9(10)16-24(19,20)14-12(13(17)18)8-3-4-15-5-11(8)23-14/h9-10,15-16H,2-7H2,1H3,(H,17,18)/t9-,10-/m0/s1
• InChIKey: YPVNDBSTQDXFRE-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394098
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.122424
• LogD (pH = 7.4): -2.223797
• Log P: -2.1231177
• 摩尔折射率: 87.1832 cm^3
• 极化性: 34.81051 Å^3
• 极化表面积: 113.96 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: 7
• 质子供体: 3
• Log P: -0.68
• LOG S: -1.36
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 5