N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 582689
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)C1CCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c22-15-9-12(10-21(15)13-5-6-13)16(23)18-8-7-14-19-17(24-20-14)11-3-1-2-4-11/h11-13H,1-10H2,(H,18,23)
• InChIKey: SCYXWMQDVINTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.065998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9326725
• LogD (pH = 7.4): 0.93267256
• Log P: 0.93267256
• 摩尔折射率: 87.6513 cm^3
• 极化性: 33.295673 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.85
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6