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

• ChemBase编号: 446393
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)[C@@H](N[C@@H]2c1c(C(F)(F)F)cccc1)C(=O)OC
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@@H]2c1ccccc1C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C17H17F3N2O4/c1-3-22-14(23)10-11(15(22)24)13(16(25)26-2)21-12(10)8-6-4-5-7-9(8)17(18,19)20/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
• InChIKey: XTRPQYYSWKTDGE-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-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-ethyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-ethyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.0623665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0024065
• LogD (pH = 7.4): 1.4437579
• Log P: 1.4536407
• 摩尔折射率: 83.6514 cm^3
• 极化性: 32.133705 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4