methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]propan-2-yl}-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 193383
• 分子式: C17H16Br2N2O6
• 平均质量: 504.12674
• 单一同位素质量: 501.93751024
• SMILES: n1(c(=O)c(cc(c1)C(=O)OC)Br)C(Cn1c(=O)c(cc(c1)C(=O)OC)Br)C
• Canonical SMILES: COC(=O)c1cc(Br)c(=O)n(c1)CC(n1cc(cc(c1=O)Br)C(=O)OC)C
• InChI: InChI=1S/C17H16Br2N2O6/c1-9(21-8-11(17(25)27-3)5-13(19)15(21)23)6-20-7-10(16(24)26-2)4-12(18)14(20)22/h4-5,7-9H,6H2,1-3H3
• InChIKey: ZYXGVDWYURQGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]propan-2-yl}-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-bromo-1-{1-[3-bromo-5-(methoxycarbonyl)-2-oxopyridin-1-yl]propan-2-yl}-6-oxopyridine-3-carboxylate

登记号

• PubChem SID: 164249293
• PubChem CID: 5124214

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0056758
• LogD (pH = 7.4): 2.0056758
• Log P: 2.0056758
• 摩尔折射率: 105.089 cm^3
• 极化性: 39.515842 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds