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

• ChemBase编号: 725315
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)CCn1nccc1
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)CCn1cccn1
• InChI: InChI=1S/C18H26N4O4/c1-11(2)10-18(17(25)26-4)14-13(15(23)21(3)16(14)24)12(20-18)6-9-22-8-5-7-19-22/h5,7-8,11-14,20H,6,9-10H2,1-4H3/t12-,13+,14-,18-/m1/s1
• InChIKey: DAFAFGXJMWWRDI-KYZVSKTDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-3-[2-(1H-pyrazol-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-3-[2-(pyrazol-1-yl)ethyl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3R*,3aR*,6aS*)-1-isobutyl-5-methyl-4,6-dioxo-3-[2-(1H-pyrazol-1-yl)ethyl]octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.824881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.002609
• LogD (pH = 7.4): 0.3348868
• Log P: 0.47092783
• 摩尔折射率: 104.5612 cm^3
• 极化性: 36.862015 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.98
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7