N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 376842
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)C1CCCC1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-11(2)21-10-13(9-15(21)22)16(23)18-8-7-14-19-17(24-20-14)12-5-3-4-6-12/h11-13H,3-10H2,1-2H3,(H,18,23)
• InChIKey: QBFJYBBITJTMCN-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]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.159468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2571671
• LogD (pH = 7.4): 1.2571672
• Log P: 1.2571672
• 摩尔折射率: 89.6075 cm^3
• 极化性: 34.00885 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: 0.41
• LOG S: -1.99
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6