methyl 6-(2-acetylbenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 689679
• 分子式: C22H24N2O6S2
• 平均质量: 476.56576
• 单一同位素质量: 476.1075785
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1c(C(=O)C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H24N2O6S2/c1-14(25)15-7-3-4-8-16(15)20(26)23-12-9-17-18(13-23)31-22(19(17)21(27)30-2)32(28,29)24-10-5-6-11-24/h3-4,7-8H,5-6,9-13H2,1-2H3
• InChIKey: DILBYLLEDWAISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-acetylbenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-acetylbenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-acetylbenzoyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.478532
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.134782
• LogD (pH = 7.4): 2.134782
• Log P: 2.134782
• 摩尔折射率: 120.8222 cm^3
• 极化性: 46.45009 Å^3
• 极化表面积: 101.06 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: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 4