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

• ChemBase编号: 795366
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)[C@@H](N[C@@H]2c1n(ccn1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)c1nccn1C
• InChI: InChI=1S/C14H18N4O4/c1-4-18-12(19)7-8(13(18)20)10(14(21)22-3)16-9(7)11-15-5-6-17(11)2/h5-10,16H,4H2,1-3H3/t7-,8+,9+,10-/m1/s1
• InChIKey: LAJAHDYPLKMKKD-XFWSIPNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-ethyl-3-(1-methyl-1H-imidazol-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-ethyl-3-(1-methylimidazol-2-yl)-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-ethyl-3-(1-methyl-1H-imidazol-2-yl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.929186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.607695
• LogD (pH = 7.4): -1.1087689
• Log P: -1.093646
• 摩尔折射率: 74.9313 cm^3
• 极化性: 29.553123 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.77
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4