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

• ChemBase编号: 444465
• 分子式: C23H27N3O4S2
• 平均质量: 473.60818
• 单一同位素质量: 473.14429836
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(Cc1cn(c3c1cccc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O4S2/c1-24-13-16(17-7-3-4-8-19(17)24)14-25-12-9-18-20(15-25)31-23(21(18)22(27)30-2)32(28,29)26-10-5-6-11-26/h3-4,7-8,13H,5-6,9-12,14-15H2,1-2H3
• InChIKey: JYVWDWNIEDDIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1-methyl-1H-indol-3-yl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(1-methylindol-3-yl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-methyl-1H-indol-3-yl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5286684
• LogD (pH = 7.4): 3.4945884
• Log P: 3.5429769
• 摩尔折射率: 126.0735 cm^3
• 极化性: 50.000504 Å^3
• 极化表面积: 71.85 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: 3.63
• LOG S: -4.16
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4