9-(bromomethyl)-6-methoxy-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase编号: 197895
• 分子式: C15H14BrNO3
• 平均质量: 336.18056
• 单一同位素质量: 335.01570531
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)CBr)cc(c3)OC
• Canonical SMILES: COc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)CBr
• InChI: InChI=1S/C15H14BrNO3/c1-15(2)6-8(7-16)10-4-9(20-3)5-11-12(10)17(15)14(19)13(11)18/h4-6H,7H2,1-3H3
• InChIKey: OEMRUFJSUWTGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(bromomethyl)-6-methoxy-11,11-dimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC传统名: 9-(bromomethyl)-6-methoxy-11,11-dimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione

登记号

• PubChem SID: 164253805
• PubChem CID: 1801867

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2749436
• LogD (pH = 7.4): 2.2749436
• Log P: 2.2749436
• 摩尔折射率: 80.0755 cm^3
• 极化性: 29.94508 Å^3
• 极化表面积: 46.61 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