methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 658301
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C15H20N2O5S2/c1-22-15(19)14-12(6-9-23-14)24(20,21)16-7-2-4-11(10-16)17-8-3-5-13(17)18/h6,9,11H,2-5,7-8,10H2,1H3
• InChIKey: DSHQBFYWYWMBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8810933
• LogD (pH = 7.4): 0.88109344
• Log P: 0.88109344
• 摩尔折射率: 89.3213 cm^3
• 极化性: 35.224068 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4