(8aS)-2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 441670
• 分子式: C15H14F4N2O2
• 平均质量: 330.2774728
• 单一同位素质量: 330.09914058
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(=O)N2[C@H](C1=O)CCC2)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O2/c16-10-3-4-11(15(17,18)19)9(6-10)7-20-8-13(22)21-5-1-2-12(21)14(20)23/h3-4,6,12H,1-2,5,7-8H2/t12-/m0/s1
• InChIKey: DTOBZBVGAPQNRC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-[5-fluoro-2-(trifluoromethyl)benzyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.229927
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5995629
• LogD (pH = 7.4): 1.5995629
• Log P: 1.5995629
• 摩尔折射率: 73.4894 cm^3
• 极化性: 27.070665 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3