N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 357790
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O4/c20-16-8-12(9-19(16)13-2-3-13)17(21)18-6-5-11-1-4-14-15(7-11)23-10-22-14/h1,4,7,12-13H,2-3,5-6,8-10H2,(H,18,21)
• InChIKey: KIHINRYGRUEFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1949415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54138446
• LogD (pH = 7.4): 0.5413845
• Log P: 0.5413845
• 摩尔折射率: 82.3051 cm^3
• 极化性: 32.210476 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5