N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 632424
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c(OCC(=C)C)cccc1)C2
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H21N3O4/c1-11(2)10-25-15-6-4-3-5-13(15)17(23)20-12-7-14-18(24)19-8-16(22)21(14)9-12/h3-6,12,14H,1,7-10H2,2H3,(H,19,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: AVLHEEDYCRTJSC-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 10.808625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13375717
• LogD (pH = 7.4): -0.13390534
• Log P: -0.13375519
• 摩尔折射率: 90.7876 cm^3
• 极化性: 34.864002 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5