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

• ChemBase编号: 527563
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C16H22N2O4S2/c19-15(20)14-12-7-8-17-10-13(12)23-16(14)24(21,22)18-9-6-11-4-2-1-3-5-11/h4,17-18H,1-3,5-10H2,(H,19,20)
• InChIKey: PZXISKZYWOJBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.8395054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25797328
• LogD (pH = 7.4): -0.35839278
• Log P: -0.25867707
• 摩尔折射率: 94.2492 cm^3
• 极化性: 36.714054 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5