methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 563116
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)[C@@H](N[C@@H]2c1c(cc(c(c1)F)F)F)C(=O)OC
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@@H]2c1cc(F)c(cc1F)F)C(=O)OC
• InChI: InChI=1S/C16H15F3N2O4/c1-3-21-14(22)10-11(15(21)23)13(16(24)25-2)20-12(10)6-4-8(18)9(19)5-7(6)17/h4-5,10-13,20H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
• InChIKey: WXQLPGIUEUZWDR-YVECIDJPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-ethyl-4,6-dioxo-3-(2,4,5-trifluorophenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.058386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8958626
• LogD (pH = 7.4): 1.0023563
• Log P: 1.003898
• 摩尔折射率: 78.3269 cm^3
• 极化性: 30.243769 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4