N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trimethylbenzamide

• ChemBase编号: 725497
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(c(cc1C)C)C)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-9-4-11(3)13(5-10(9)2)16(22)19-12-6-14-17(23)18-7-15(21)20(14)8-12/h4-5,12,14H,6-8H2,1-3H3,(H,18,23)(H,19,22)/t12-,14+/m1/s1
• InChIKey: DOFJGKLUEMJOCW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trimethylbenzamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trimethylbenzamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 11.160223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58956796
• LogD (pH = 7.4): 0.58950233
• Log P: 0.58956915
• 摩尔折射率: 86.0033 cm^3
• 极化性: 32.34457 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2