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

• ChemBase编号: 746720
• 分子式: C17H20N2O5S2
• 平均质量: 396.4811
• 单一同位素质量: 396.08136375
• SMILES: c1(S(=O)(=O)N[C@@H](c2ccc(cc2)OC)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)[C@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C17H20N2O5S2/c1-10(11-3-5-12(24-2)6-4-11)19-26(22,23)17-15(16(20)21)13-7-8-18-9-14(13)25-17/h3-6,10,18-19H,7-9H2,1-2H3,(H,20,21)/t10-/m1/s1
• InChIKey: UMZKUDYTUXQYBJ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1R)-1-(4-methoxyphenyl)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: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34991306
• LogD (pH = 7.4): -0.4512221
• Log P: -0.35060757
• 摩尔折射率: 98.4708 cm^3
• 极化性: 38.75919 Å^3
• 极化表面积: 104.73 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: 3
• Log P: 1.4
• LOG S: -3.29
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5