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

• ChemBase编号: 602788
• 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](c1cn(nc1)c1ccccc1)N[C@]2(C(=O)OC)CC
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-10-21-24(11-12)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: ZDHFIIKVACGUKQ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8729921
• LogD (pH = 7.4): 1.252291
• Log P: 1.2600911
• 摩尔折射率: 100.5281 cm^3
• 极化性: 39.795902 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: 1.59
• LOG S: -3.35
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5