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

• ChemBase编号: 667574
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1ccc(n2nccc2)cc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H20N4O5/c1-22-16(25)13-14(17(22)26)19(10-24,18(27)28-2)21-15(13)11-4-6-12(7-5-11)23-9-3-8-20-23/h3-9,13-15,21,24H,10H2,1-2H3/t13-,14-,15-,19-/m1/s1
• InChIKey: GTFBPTGDOKBKCI-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.61561465
• LogD (pH = 7.4): -0.3149086
• Log P: -0.3093413
• 摩尔折射率: 97.5478 cm^3
• 极化性: 38.61117 Å^3
• 极化表面积: 113.76 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: 7
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.2
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5