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

• ChemBase编号: 735198
• 分子式: C20H24N2O4S2
• 平均质量: 420.54556
• 单一同位素质量: 420.11774926
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4S2/c1-26-19(23)18-16-9-12-21(13-15-7-3-2-4-8-15)14-17(16)27-20(18)28(24,25)22-10-5-6-11-22/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: DFOMXRXAKOOUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzyl-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzyl-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzyl-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): 2.6505852
• LogD (pH = 7.4): 3.205931
• Log P: 3.2205389
• 摩尔折射率: 110.0903 cm^3
• 极化性: 43.0704 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4