N-[2-(benzyloxy)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 663389
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOCc1ccccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCOCc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c20-16-10-14(11-19(16)15-6-7-15)17(21)18-8-9-22-12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,18,21)
• InChIKey: OQRCZODVKCLDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.581363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5825143
• LogD (pH = 7.4): 0.58251435
• Log P: 0.58251435
• 摩尔折射率: 82.8267 cm^3
• 极化性: 32.242798 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7