methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 822463
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc(c[nH]1)C)CNC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H20N4O2/c1-9-3-15-11(16-9)6-17-5-10-4-14-7-13(10,8-17)12(18)19-2/h3,10,14H,4-8H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
• InChIKey: AXUKNTQTQDTRLT-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-[(4-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 14.01067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9855986
• LogD (pH = 7.4): -3.7457566
• Log P: -0.9795776
• 摩尔折射率: 70.618 cm^3
• 极化性: 27.858732 Å^3
• 极化表面积: 70.25 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -0.91
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4