(3aR,6aS)-5-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 668683
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C2)C(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H18N4O4/c1-7-9(13(21)17-8(2)16-7)4-12(20)19-5-10-11(6-19)15(23)18(3)14(10)22/h10-11H,4-6H2,1-3H3,(H,16,17,21)/t10-,11+
• InChIKey: LWCOZHAIWNCUQL-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3550174
• LogD (pH = 7.4): -2.360748
• Log P: -2.3549354
• 摩尔折射率: 80.7618 cm^3
• 极化性: 30.491377 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.05
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2