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

• ChemBase编号: 377912
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1n(cnc1)C
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2c1cncn1C)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-4-24-17(25)14-15(18(24)26)20(19(27)28-3,12-8-6-5-7-9-12)22-16(14)13-10-21-11-23(13)2/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: KJBRLOMAPAJQNN-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09315961
• LogD (pH = 7.4): 0.36875218
• Log P: 0.40143043
• 摩尔折射率: 99.984 cm^3
• 极化性: 39.06437 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 0.46
• LOG S: -2.38
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5