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

• ChemBase编号: 462110
• 分子式: C16H18N2O5S2
• 平均质量: 382.45452
• 单一同位素质量: 382.06571369
• SMILES: c1(S(=O)(=O)N[C@H](c2ccccc2)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC[C@@H](c1ccccc1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O5S2/c19-9-12(10-4-2-1-3-5-10)18-25(22,23)16-14(15(20)21)11-6-7-17-8-13(11)24-16/h1-5,12,17-19H,6-9H2,(H,20,21)/t12-/m0/s1
• InChIKey: ZAGSRQHBBXIOQY-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839366
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2391511
• LogD (pH = 7.4): -1.340775
• Log P: -1.2398424
• 摩尔折射率: 93.5513 cm^3
• 极化性: 36.879013 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: 0.48
• LOG S: -2.4
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5