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

• ChemBase编号: 519975
• 分子式: C22H30N2O6S2
• 平均质量: 482.6134
• 单一同位素质量: 482.15452869
• SMILES: c1(c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H30N2O6S2/c1-29-21(26)19-16-10-12-24(20(25)17-8-5-13-30-17)14-18(16)31-22(19)32(27,28)23-11-9-15-6-3-2-4-7-15/h6,17,23H,2-5,7-14H2,1H3
• InChIKey: CYYXKDNBWIKWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(oxolane-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(oxolane-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.666059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6098223
• LogD (pH = 7.4): 2.4504168
• Log P: 2.6124375
• 摩尔折射率: 122.3239 cm^3
• 极化性: 47.784306 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.36
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6