6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione

• ChemBase编号: 60663
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(c3)OC
• Canonical SMILES: COc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C15H17NO3/c1-8-7-15(2,3)16-12-10(8)5-9(19-4)6-11(12)13(17)14(16)18/h5-6,8H,7H2,1-4H3
• InChIKey: HFNRQHVXNSKOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC传统名: 6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• 别名: 8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo-[3,2,1-ij]quinoline-1,2-dione

登记号

• MDL号: MFCD03267562
• PubChem SID: 162026404
• PubChem CID: 2926974

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1265664
• LogD (pH = 7.4): 2.1265664
• Log P: 2.1265664
• 摩尔折射率: 71.5703 cm^3
• 极化性: 27.368568 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds