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

• ChemBase编号: 553713
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-13-9-11-14(12-10-13)18-16-17(20(26)24(2)19(16)25)22(23-18,21(27)28-3)15-7-5-4-6-8-15/h4-12,16-18,23H,1-3H3/t16-,17-,18-,22-/m1/s1
• InChIKey: FYVRNMILEZULOU-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2470737
• LogD (pH = 7.4): 2.5277736
• Log P: 2.5328367
• 摩尔折射率: 102.5476 cm^3
• 极化性: 40.37287 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: 2.59
• LOG S: -4.17
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4