methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-[6-(trifluoromethyl)pyridin-3-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 692649
• 分子式: C16H16F3N3O5
• 平均质量: 387.3105496
• 单一同位素质量: 387.10420529
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cnc(C(F)(F)F)cc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O5/c1-22-12(24)9-10(13(22)25)15(6-23,14(26)27-2)21-11(9)7-3-4-8(20-5-7)16(17,18)19/h3-5,9-11,21,23H,6H2,1-2H3/t9-,10-,11-,15-/m1/s1
• InChIKey: BMVWTHCCPCPMGK-UYUMYWFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-[6-(trifluoromethyl)pyridin-3-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-[6-(trifluoromethyl)pyridin-3-yl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-[6-(trifluoromethyl)pyridin-3-yl]octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.912146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4817499
• LogD (pH = 7.4): -0.35108212
• Log P: -0.34913346
• 摩尔折射率: 82.6309 cm^3
• 极化性: 32.05066 Å^3
• 极化表面积: 108.83 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: 7
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.78
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 4