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

• ChemBase编号: 60669
• 分子式: C22H23NO2
• 平均质量: 333.42352
• 单一同位素质量: 333.17287898
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)(c1ccccc1)C)cc(c3)CC
• Canonical SMILES: CCc1cc2C(=O)C(=O)N3c2c(c1)C(C)(CC3(C)C)c1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-5-14-11-16-18-17(12-14)22(4,15-9-7-6-8-10-15)13-21(2,3)23(18)20(25)19(16)24/h6-12H,5,13H2,1-4H3
• InChIKey: APSDNHILMKVJBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05843903
• PubChem SID: 162026410
• PubChem CID: 2981074

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.676079
• LogD (pH = 7.4): 4.676079
• Log P: 4.676079
• 摩尔折射率: 109.8138 cm^3
• 极化性: 38.047256 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 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