methyl (1R,3S,3aR,6aS)-3-[4-(acetyloxy)-3,5-dimethylphenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 634582
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H24N2O6/c1-9-7-12(8-10(2)16(9)28-11(3)23)15-13-14(18(25)22(5)17(13)24)20(4,21-15)19(26)27-6/h7-8,13-15,21H,1-6H3/t13-,14-,15-,20-/m1/s1
• InChIKey: UMFKKRWOBNGOBH-RDNQGFKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[4-(acetyloxy)-3,5-dimethylphenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-[4-(acetyloxy)-3,5-dimethylphenyl]-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[4-(acetyloxy)-3,5-dimethylphenyl]-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.785189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6999303
• LogD (pH = 7.4): 1.2704986
• Log P: 1.2858539
• 摩尔折射率: 98.8572 cm^3
• 极化性: 38.894215 Å^3
• 极化表面积: 102.01 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: 1
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5