4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 778438
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3nc(on3)C)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H25N5O3/c1-11(2)21-9-13(8-15(21)22)16(23)20-6-4-19(5-7-20)10-14-17-12(3)24-18-14/h11,13H,4-10H2,1-3H3
• InChIKey: CYSRNVXFQLYDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-isopropyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45011818
• LogD (pH = 7.4): -0.4266673
• Log P: -0.42635998
• 摩尔折射率: 89.2537 cm^3
• 极化性: 33.708477 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.74
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4