3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 791965
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCCc2sccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCc1cccs1
• InChI: InChI=1S/C21H24N2O4S/c24-19(22-10-7-16-2-1-11-28-16)5-8-21(9-6-20(25)23-21)13-15-3-4-17-18(12-15)27-14-26-17/h1-4,11-12H,5-10,13-14H2,(H,22,24)(H,23,25)
• InChIKey: PMQOYMZHUQNZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.800676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3867006
• LogD (pH = 7.4): 2.3867006
• Log P: 2.3867006
• 摩尔折射率: 105.578 cm^3
• 极化性: 41.17694 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.66
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8