(3aR,6aS)-5-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 720053
• 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)CN(C(=O)c1c(c(cc(c1)C(C)C)C(C)C)O)C2
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-10(2)12-6-13(11(3)4)17(23)14(7-12)20(26)22-8-15-16(9-22)19(25)21(5)18(15)24/h6-7,10-11,15-16,23H,8-9H2,1-5H3/t15-,16+
• InChIKey: JQWFEMAGPXJNBB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 8.960531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8993306
• LogD (pH = 7.4): 2.8877733
• Log P: 2.89948
• 摩尔折射率: 98.6462 cm^3
• 极化性: 37.405056 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.21
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3