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

• ChemBase编号: 60718
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)ccc3
• Canonical SMILES: CC1CC(C)(C)N2c3c1cccc3C(=O)C2=O
• InChI: InChI=1S/C14H15NO2/c1-8-7-14(2,3)15-11-9(8)5-4-6-10(11)12(16)13(15)17/h4-6,8H,7H2,1-3H3
• InChIKey: YKDZCUAXADGLRL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08132794
• PubChem SID: 162026459
• PubChem CID: 16407646

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2842376
• LogD (pH = 7.4): 2.2842376
• Log P: 2.2842376
• 摩尔折射率: 65.1071 cm^3
• 极化性: 24.840826 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 0
• 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