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

• ChemBase编号: 614851
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(Cc1cc(c(cc1)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H28N2O5S2/c1-15-12-16(6-7-18(15)28-2)13-23-11-8-17-19(14-23)30-22(20(17)21(25)29-3)31(26,27)24-9-4-5-10-24/h6-7,12H,4-5,8-11,13-14H2,1-3H3
• InChIKey: BUGXJVKHBRVZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-3-methylphenyl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-methoxy-3-methylphenyl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-methoxy-3-methylbenzyl)-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): 3.0427623
• LogD (pH = 7.4): 3.5632665
• Log P: 3.576289
• 摩尔折射率: 121.5947 cm^3
• 极化性: 47.369778 Å^3
• 极化表面积: 76.15 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: 3.6
• LOG S: -3.09
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4