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

• ChemBase编号: 759037
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1n(cnc1)CC)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cncn1CC)(CO)C(=O)OC
• InChI: InChI=1S/C16H22N4O5/c1-4-19-8-17-6-9(19)12-10-11(14(23)20(5-2)13(10)22)16(7-21,18-12)15(24)25-3/h6,8,10-12,18,21H,4-5,7H2,1-3H3/t10-,11-,12-,16-/m1/s1
• InChIKey: AMNGRNAYHLNWSC-DSZLRUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.149221
• LogD (pH = 7.4): -1.687362
• Log P: -1.6563368
• 摩尔折射率: 86.4123 cm^3
• 极化性: 33.87668 Å^3
• 极化表面积: 113.76 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: 7
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.97
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6