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

• ChemBase编号: 776011
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(nc[nH]1)C)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C12H16N4O2/c1-7-10(14-6-13-7)5-16-3-8-9(4-16)12(18)15(2)11(8)17/h6,8-9H,3-5H2,1-2H3,(H,13,14)/t8-,9+
• InChIKey: CDNZUBACNMYUGL-DTORHVGOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.137194
• LogD (pH = 7.4): -2.2716944
• Log P: -1.3606672
• 摩尔折射率: 65.3784 cm^3
• 极化性: 25.034735 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: -0.86
• LOG S: -1.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2