9-methyl-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 220749
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: C1(=O)N2C(C(=O)N(c3c1cccc3)C)CCC2
• Canonical SMILES: O=C1C2CCCN2C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C13H14N2O2/c1-14-10-6-3-2-5-9(10)12(16)15-8-4-7-11(15)13(14)17/h2-3,5-6,11H,4,7-8H2,1H3
• InChIKey: OWLRIHUHKJIHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: 9-methyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164276659
• PubChem CID: 9859436

理论计算性质

• Acid pKa: 14.777705
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6920973
• LogD (pH = 7.4): 0.6920974
• Log P: 0.6920974
• 摩尔折射率: 63.6359 cm^3
• 极化性: 23.961369 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds