N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide

• ChemBase编号: 497185
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H21N3O4/c1-10-5-11(3-4-14(10)24-2)6-15(21)19-12-7-13-17(23)18-8-16(22)20(13)9-12/h3-5,12-13H,6-9H2,1-2H3,(H,18,23)(H,19,21)/t12-,13+/m1/s1
• InChIKey: SOJBKPIZEDBGDO-OLZOCXBDSA-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-methoxy-3-methylphenyl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.191355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6147803
• LogD (pH = 7.4): -0.6148417
• Log P: -0.61477953
• 摩尔折射率: 86.4355 cm^3
• 极化性: 33.41234 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.16
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4