1-{3,4,10-trimethyl-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl}ethan-1-one

• ChemBase编号: 183114
• 分子式: C15H16N2O
• 平均质量: 240.30034
• 单一同位素质量: 240.12626314
• SMILES: c12n(c(c(c2C)C)C(=O)C)ccn2c1ccc2C
• Canonical SMILES: CC(=O)c1c(C)c(c2n1ccn1c2ccc1C)C
• InChI: InChI=1S/C15H16N2O/c1-9-5-6-13-15-11(3)10(2)14(12(4)18)17(15)8-7-16(9)13/h5-8H,1-4H3
• InChIKey: HNZAYXMKBHMCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,4,10-trimethyl-6,9-diazatricyclo[7.3.0.0^2,^6]dodeca-1(12),2,4,7,10-pentaen-5-yl}ethan-1-one
• IUPAC传统名: 1-{3,4,10-trimethyl-6,9-diazatricyclo[7.3.0.0^2,^6]dodeca-1(12),2,4,7,10-pentaen-5-yl}ethanone

登记号

• PubChem SID: 164239024
• PubChem CID: 928219

理论计算性质

• Acid pKa: 16.87472
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9503266
• LogD (pH = 7.4): 1.9503266
• Log P: 1.9503266
• 摩尔折射率: 75.7358 cm^3
• 极化性: 28.447912 Å^3
• 极化表面积: 25.89 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