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

• ChemBase编号: 390571
• 分子式: C22H26N2O6S2
• 平均质量: 478.58164
• 单一同位素质量: 478.12322856
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)C(c1ccccc1)OC)CC2)C(=O)OC
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O6S2/c1-29-19(15-8-4-3-5-9-15)20(25)23-13-10-16-17(14-23)31-22(18(16)21(26)30-2)32(27,28)24-11-6-7-12-24/h3-5,8-9,19H,6-7,10-14H2,1-2H3
• InChIKey: QCHNGOFXTVWPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-methoxy-2-phenylacetyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-methoxy-2-phenylacetyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[methoxy(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): 2.4852679
• LogD (pH = 7.4): 2.4852679
• Log P: 2.4852679
• 摩尔折射率: 120.5602 cm^3
• 极化性: 47.278908 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.39
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4