2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 483107
• 分子式: C13H20N2O5S2
• 平均质量: 348.4383
• 单一同位素质量: 348.08136375
• SMILES: c1(S(=O)(=O)N[C@H](C(C)C)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC[C@@H](C(C)C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H20N2O5S2/c1-7(2)9(6-16)15-22(19,20)13-11(12(17)18)8-3-4-14-5-10(8)21-13/h7,9,14-16H,3-6H2,1-2H3,(H,17,18)/t9-/m0/s1
• InChIKey: WIXFLKAISVOFPX-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394313
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7193223
• LogD (pH = 7.4): -1.8204013
• Log P: -1.7200192
• 摩尔折射率: 82.6829 cm^3
• 极化性: 32.873013 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: -0.04
• LOG S: -1.71
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5