methyl 6-(3-cyclohexylpropanoyl)-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 853073
• 分子式: C23H34N2O6S2
• 平均质量: 498.65586
• 单一同位素质量: 498.18582882
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC1CCCCC1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C23H34N2O6S2/c1-30-22(27)21-18-11-12-25(20(26)10-9-16-6-3-2-4-7-16)15-19(18)32-23(21)33(28,29)24-14-17-8-5-13-31-17/h16-17,24H,2-15H2,1H3
• InChIKey: PBRQTIQPTLJBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-cyclohexylpropanoyl)-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-cyclohexylpropanoyl)-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-cyclohexylpropanoyl)-2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6589994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.25609
• LogD (pH = 7.4): 3.0946472
• Log P: 3.258748
• 摩尔折射率: 125.9442 cm^3
• 极化性: 49.861603 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.26
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7