1-methyl-3-(1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-4-(methylamino)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 220975
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: C1(=C(C(=O)N(C1=O)C)NC)C1=CC(=O)N(C1=O)C
• Canonical SMILES: CNC1=C(C2=CC(=O)N(C2=O)C)C(=O)N(C1=O)C
• InChI: InChI=1S/C11H11N3O4/c1-12-8-7(10(17)14(3)11(8)18)5-4-6(15)13(2)9(5)16/h4,12H,1-3H3
• InChIKey: FWTVDHVGNMWLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-4-(methylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-4-(methylamino)pyrrole-2,5-dione

登记号

• PubChem SID: 164276885
• PubChem CID: 16646116

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1094744
• LogD (pH = 7.4): -2.1094742
• Log P: -2.1094742
• 摩尔折射率: 62.6057 cm^3
• 极化性: 22.905128 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds