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

• ChemBase编号: 614274
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)CC(C)C)(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(cc1)CC(C)C
• InChI: InChI=1S/C20H26N2O5/c1-11(2)9-12-5-7-13(8-6-12)16-14-15(18(25)22(3)17(14)24)20(10-23,21-16)19(26)27-4/h5-8,11,14-16,21,23H,9-10H2,1-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: IUGMKVOQAZDNAW-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9745521
• LogD (pH = 7.4): 1.2885025
• Log P: 1.294418
• 摩尔折射率: 97.9779 cm^3
• 极化性: 38.802326 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6