(3aR,6aS)-5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 673621
• 分子式: C12H15ClN4O2
• 平均质量: 282.7261
• 单一同位素质量: 282.08835342
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(c(n[nH]1)C)Cl)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H15ClN4O2/c1-6-10(13)9(15-14-6)5-17-3-7-8(4-17)12(19)16(2)11(7)18/h7-8H,3-5H2,1-2H3,(H,14,15)/t7-,8+
• InChIKey: VUBUBOTYHQLNAZ-OCAPTIKFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 13.743326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8953483
• LogD (pH = 7.4): -0.49560001
• Log P: -0.33396858
• 摩尔折射率: 70.9158 cm^3
• 极化性: 26.989365 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.74
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2