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

• ChemBase编号: 336378
• 分子式: C16H17FN2O4S2
• 平均质量: 384.4455832
• 单一同位素质量: 384.06137725
• SMILES: c1(S(=O)(=O)N[C@@H](c2ccc(cc2)F)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C16H17FN2O4S2/c1-9(10-2-4-11(17)5-3-10)19-25(22,23)16-14(15(20)21)12-6-7-18-8-13(12)24-16/h2-5,9,18-19H,6-8H2,1H3,(H,20,21)/t9-/m1/s1
• InChIKey: LZNXCIRNLRBCME-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8393893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.049539864
• LogD (pH = 7.4): -0.15084888
• Log P: -0.050234385
• 摩尔折射率: 92.224 cm^3
• 极化性: 35.968136 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.32
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4