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

• ChemBase编号: 579182
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(c1nc(ncc1C)N)C2
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)c1nc(N)ncc1C
• InChI: InChI=1S/C12H15N5O2/c1-6-3-14-12(13)15-9(6)17-4-7-8(5-17)11(19)16(2)10(7)18/h3,7-8H,4-5H2,1-2H3,(H2,13,14,15)/t7-,8+
• InChIKey: WRNOITGAUVBXEA-OCAPTIKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.481092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3270849
• LogD (pH = 7.4): -0.25623074
• Log P: -0.092692815
• 摩尔折射率: 70.5059 cm^3
• 极化性: 25.382713 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 1
• 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: -1.58
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 1