(3aR,6aS)-N-(2,6-dimethylphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 357419
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1c(cccc1C)C)C2
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H19N3O3/c1-9-5-4-6-10(2)13(9)17-16(22)19-7-11-12(8-19)15(21)18(3)14(11)20/h4-6,11-12H,7-8H2,1-3H3,(H,17,22)/t11-,12+
• InChIKey: WYLQFUJNBMPDOX-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(2,6-dimethylphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(2,6-dimethylphenyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-(2,6-dimethylphenyl)-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.794388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1433945
• LogD (pH = 7.4): 1.1433942
• Log P: 1.1433945
• 摩尔折射率: 82.8274 cm^3
• 极化性: 30.785393 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1