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

• ChemBase编号: 639842
• 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)CC)c1c(cc(cc1C)C)C)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1c(C)cc(cc1C)C)(CO)C(=O)OC
• InChI: InChI=1S/C20H26N2O5/c1-6-22-17(24)14-15(18(22)25)20(9-23,19(26)27-5)21-16(14)13-11(3)7-10(2)8-12(13)4/h7-8,14-16,21,23H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: FQGXCBMETCIRAU-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0851362
• LogD (pH = 7.4): 1.4931852
• Log P: 1.5019122
• 摩尔折射率: 99.0583 cm^3
• 极化性: 38.654118 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5