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

• ChemBase编号: 772890
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Cc1ccc(cc1C)F)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H18FN3O3/c1-9-4-11(17)3-2-10(9)5-14(21)19-12-6-13-16(23)18-7-15(22)20(13)8-12/h2-4,12-13H,5-8H2,1H3,(H,18,23)(H,19,21)/t12-,13+/m1/s1
• InChIKey: FRZLVEUIYNHZEW-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-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-fluoro-2-methylphenyl)acetamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.023014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3144075
• LogD (pH = 7.4): -0.31449798
• Log P: -0.31440634
• 摩尔折射率: 80.1887 cm^3
• 极化性: 30.610237 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.91
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3