(8aS)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 700210
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C17H18N4O3/c1-11-4-6-12(7-5-11)16-18-14(19-24-16)9-20-10-15(22)21-8-2-3-13(21)17(20)23/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
• InChIKey: XYQQFIRDSXSMJW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.218472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5294226
• LogD (pH = 7.4): 1.5294226
• Log P: 1.5294226
• 摩尔折射率: 97.5689 cm^3
• 极化性: 33.207806 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3