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

• ChemBase编号: 191414
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)CC
• Canonical SMILES: CCc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C16H17NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-8H,5H2,1-4H3
• InChIKey: NIIWZEMRJDCUJU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247324
• PubChem CID: 1598830

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.131289
• LogD (pH = 7.4): 3.131289
• Log P: 3.131289
• 摩尔折射率: 75.4453 cm^3
• 极化性: 28.278187 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 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