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

• ChemBase编号: 327681
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C18H19N3O3/c1-12-4-6-13(7-5-12)15-9-14(24-19-15)10-20-11-17(22)21-8-2-3-16(21)18(20)23/h4-7,9,16H,2-3,8,10-11H2,1H3/t16-/m0/s1
• InChIKey: DQYGNXAOIDWIQY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.222532
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4100556
• LogD (pH = 7.4): 1.4100561
• Log P: 1.4100561
• 摩尔折射率: 88.4242 cm^3
• 极化性: 34.716755 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.91
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3