9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 60667
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c3
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Oc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C24H25NO7/c1-12-11-24(2,3)25-19-15(12)9-14(10-16(19)20(26)22(25)27)32-23(28)13-7-17(29-4)21(31-6)18(8-13)30-5/h7-10,12H,11H2,1-6H3
• InChIKey: IQYQGIUXFHKJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate; 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate; 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate
• 别名: 4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo-[3,2,1-ij]quinolin-8-yl 3,4,5-trimethoxybenzoate

登记号

• MDL号: MFCD03903927
• PubChem SID: 162026408
• PubChem CID: 2950090

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.472659
• LogD (pH = 7.4): 3.472659
• Log P: 3.472659
• 摩尔折射率: 116.2996 cm^3
• 极化性: 44.60648 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6
• 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