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

• ChemBase编号: 352995
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)OC
• InChI: InChI=1S/C17H21N3O5/c1-24-12-3-4-14(25-2)10(5-12)6-15(21)19-11-7-13-17(23)18-8-16(22)20(13)9-11/h3-5,11,13H,6-9H2,1-2H3,(H,18,23)(H,19,21)/t11-,13+/m1/s1
• InChIKey: IBMPDKPCVBHNQX-YPMHNXCESA-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-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,5-dimethoxyphenyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.846355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2858739
• LogD (pH = 7.4): -1.2860098
• Log P: -1.2858722
• 摩尔折射率: 87.8575 cm^3
• 极化性: 34.202244 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.93
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5