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

• ChemBase编号: 615479
• 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(no1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CCC2)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H18N4O3/c1-11-5-2-3-6-12(11)16-18-14(24-19-16)9-20-10-15(22)21-8-4-7-13(21)17(20)23/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1
• InChIKey: JYAZEVSVDVAPRQ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.216656
• 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: 97.6947 cm^3
• 极化性: 33.207336 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: 1.44
• LOG S: -2.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3