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

• ChemBase编号: 588389
• 分子式: C13H18N2O6S2
• 平均质量: 362.42182
• 单一同位素质量: 362.06062831
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@H](COC2)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CO[C@H]1COC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O6S2/c1-20-9-6-21-5-8(9)15-23(18,19)13-11(12(16)17)7-2-3-14-4-10(7)22-13/h8-9,14-15H,2-6H2,1H3,(H,16,17)/t8-,9-/m0/s1
• InChIKey: WHCWDEXYRNHWSJ-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-4-methoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(3S,4R)-4-methoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(3S*,4R*)-4-methoxytetrahydrofuran-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): -2.4792318
• LogD (pH = 7.4): -2.580605
• Log P: -2.4799256
• 摩尔折射率: 82.4346 cm^3
• 极化性: 32.994694 Å^3
• 极化表面积: 113.96 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: 7
• 质子供体: 3
• Log P: -1.21
• LOG S: -0.81
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 4