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

• ChemBase编号: 848624
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC1COCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCC1CCCOC1
• InChI: InChI=1S/C15H22N2O5S2/c18-14(19)13-11-4-5-16-8-12(11)23-15(13)24(20,21)17-6-3-10-2-1-7-22-9-10/h10,16-17H,1-9H2,(H,18,19)
• InChIKey: TWIGNYOTIVROPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4669366
• LogD (pH = 7.4): -1.5673208
• Log P: -1.4676408
• 摩尔折射率: 90.8707 cm^3
• 极化性: 35.878567 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: 0.16
• LOG S: -2.07
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5