1-{4,10-dimethyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl}ethan-1-one

• ChemBase编号: 182203
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: c12n(c(c(c2)C)C(=O)C)CCn2c1ccc2C
• Canonical SMILES: CC(=O)c1c(C)cc2n1CCn1c2ccc1C
• InChI: InChI=1S/C14H16N2O/c1-9-8-13-12-5-4-10(2)15(12)6-7-16(13)14(9)11(3)17/h4-5,8H,6-7H2,1-3H3
• InChIKey: CAGZAEKUXUKJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4,10-dimethyl-6,9-diazatricyclo[7.3.0.0^2,^6]dodeca-1(12),2,4,10-tetraen-5-yl}ethan-1-one
• IUPAC传统名: 1-{4,10-dimethyl-6,9-diazatricyclo[7.3.0.0^2,^6]dodeca-1(12),2,4,10-tetraen-5-yl}ethanone

登记号

• PubChem SID: 164238113
• PubChem CID: 927939

理论计算性质

• Acid pKa: 16.888338
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0867002
• LogD (pH = 7.4): 2.0867002
• Log P: 2.0867002
• 摩尔折射率: 68.7624 cm^3
• 极化性: 26.75207 Å^3
• 极化表面积: 26.93 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