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

• ChemBase编号: 569372
• 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)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H22N4O4/c1-11-10-12(24-9-5-8-21-24)6-7-13(11)16-14-15(18(26)23(3)17(14)25)20(2,22-16)19(27)28-4/h5-10,14-16,22H,1-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: SOYFSDXWTDSERE-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54787725
• LogD (pH = 7.4): 1.2293577
• Log P: 1.25099
• 摩尔折射率: 101.0453 cm^3
• 极化性: 39.719887 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.28
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4