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

• ChemBase编号: 640146
• 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)CC)c1cc(c(cc1C)C)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-7-20(19(25)26-6)15-14(17(23)22(5)18(15)24)16(21-20)13-9-11(3)10(2)8-12(13)4/h8-9,14-16,21H,7H2,1-6H3/t14-,15-,16-,20-/m1/s1
• InChIKey: NZQFCXWLUDEZHG-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8185468
• LogD (pH = 7.4): 2.6783752
• Log P: 2.7145367
• 摩尔折射率: 97.29 cm^3
• 极化性: 38.00688 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: 2.93
• LOG S: -4.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4