(8aS)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 753390
• 分子式: C15H14F4N2O3
• 平均质量: 346.2768728
• 单一同位素质量: 346.0940552
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)[C@H]2N(C(=O)C1)CCC2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C15H14F4N2O3/c1-24-14-12(18)10(16)7(11(17)13(14)19)5-20-6-9(22)21-4-2-3-8(21)15(20)23/h8H,2-6H2,1H3/t8-/m0/s1
• InChIKey: YXBNPEDQPQHCSB-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-(2,3,5,6-tetrafluoro-4-methoxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.229374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.992149
• LogD (pH = 7.4): 0.992149
• Log P: 0.992149
• 摩尔折射率: 74.6281 cm^3
• 极化性: 27.758698 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 0.26
• LOG S: -3.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3