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

• ChemBase编号: 579417
• 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)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1cn(nc1)CC
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-4-24-11-12(10-21-24)16-14-15(18(26)23(2)17(14)25)20(22-16,19(27)28-3)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: ZJLXMSGFOFWRGZ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7016617
• LogD (pH = 7.4): 0.80263126
• Log P: 0.8040833
• 摩尔折射率: 111.1584 cm^3
• 极化性: 39.057636 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: 0.73
• LOG S: -2.61
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5