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

• ChemBase编号: 532084
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)CC(C)(C)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-19(2,3)11-13-14-15(17(24)22(4)16(14)23)20(21-13,18(25)26-5)12-9-7-6-8-10-12/h6-10,13-15,21H,11H2,1-5H3/t13-,14+,15-,20-/m1/s1
• InChIKey: JNUXSHQRLQZUHI-IGMJJTELSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3R,3aR,6aS)-3-(2,2-dimethylpropyl)-5-methyl-4,6-dioxo-1-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3R,3aR,6aS)-3-(2,2-dimethylpropyl)-5-methyl-4,6-dioxo-1-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3R*,3aR*,6aS*)-3-(2,2-dimethylpropyl)-5-methyl-4,6-dioxo-1-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.04549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3199346
• LogD (pH = 7.4): 2.1706562
• Log P: 2.2059073
• 摩尔折射率: 95.7911 cm^3
• 极化性: 38.232777 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: 2.9
• LOG S: -4.29
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5