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

• ChemBase编号: 625414
• 分子式: C21H22N2O6S2
• 平均质量: 462.53918
• 单一同位素质量: 462.09192843
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)C(=O)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O6S2/c1-29-20(26)17-15-9-12-22(19(25)18(24)14-7-3-2-4-8-14)13-16(15)30-21(17)31(27,28)23-10-5-6-11-23/h2-4,7-8H,5-6,9-13H2,1H3
• InChIKey: XMMYXYJHHLTPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4367933
• LogD (pH = 7.4): 2.4367933
• Log P: 2.4367933
• 摩尔折射率: 115.3609 cm^3
• 极化性: 44.823868 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: 2.02
• LOG S: -3.24
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 4