2-[(2,2,6,6-tetramethylpiperidin-4-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 672287
• 分子式: C17H27N3O4S2
• 平均质量: 401.54398
• 单一同位素质量: 401.14429836
• SMILES: c1(S(=O)(=O)NC2CC(NC(C2)(C)C)(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C17H27N3O4S2/c1-16(2)7-10(8-17(3,4)20-16)19-26(23,24)15-13(14(21)22)11-5-6-18-9-12(11)25-15/h10,18-20H,5-9H2,1-4H3,(H,21,22)
• InChIKey: PLTUHGAMPNXIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394542
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.7138958
• LogD (pH = 7.4): -1.9933462
• Log P: -1.6338416
• 摩尔折射率: 101.2466 cm^3
• 极化性: 40.32118 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.63
• LOG S: -3.52
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3