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

• ChemBase编号: 790627
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(nn(c1)C)C)(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)c1cn(nc1C)C
• InChI: InChI=1S/C15H20N4O5/c1-7-8(5-18(2)17-7)11-9-10(13(22)19(3)12(9)21)15(6-20,16-11)14(23)24-4/h5,9-11,16,20H,6H2,1-4H3/t9-,10-,11-,15-/m1/s1
• InChIKey: VHLHRHQSGJICJG-UYUMYWFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9694172
• LogD (pH = 7.4): -1.8378924
• Log P: -1.8359296
• 摩尔折射率: 92.681 cm^3
• 极化性: 31.972698 Å^3
• 极化表面积: 113.76 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: 7
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.38
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4