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

• ChemBase编号: 390620
• 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@@H]2c1c(c2c(ccc(c2)C)C)n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C20H22N4O4/c1-9-5-6-10(2)11(7-9)15-12(8-21-23-15)16-13-14(17(22-16)20(27)28-4)19(26)24(3)18(13)25/h5-8,13-14,16-17,22H,1-4H3,(H,21,23)/t13-,14+,16-,17-/m1/s1
• InChIKey: ZSVASXLGTCQICJ-YALNPMBYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0789382
• LogD (pH = 7.4): 1.5712478
• Log P: 1.5830867
• 摩尔折射率: 101.4631 cm^3
• 极化性: 40.30748 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4