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

• ChemBase编号: 726090
• 分子式: C14H12F3N3O3
• 平均质量: 327.2585896
• 单一同位素质量: 327.08307592
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C14H12F3N3O3/c15-8-3-10(17)9(16)2-7(8)13(22)19-6-1-11-14(23)18-4-12(21)20(11)5-6/h2-3,6,11H,1,4-5H2,(H,18,23)(H,19,22)/t6-,11-/m0/s1
• InChIKey: FBPVZJWXHCQUSQ-KGFZYKRKSA-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]-2,4,5-trifluorobenzamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.180206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5226696
• LogD (pH = 7.4): -0.52891344
• Log P: -0.5225892
• 摩尔折射率: 71.5289 cm^3
• 极化性: 26.508238 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: -1.47
• LOG S: -1.64
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2