2,5-dimethyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

• ChemBase编号: 193807
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c12C3(N(C(=O)C(CC3)C)CCCc2c2c([nH]1)cccc2)C
• Canonical SMILES: CC1CCC2(N(C1=O)CCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O/c1-12-9-10-18(2)16-14(7-5-11-20(18)17(12)21)13-6-3-4-8-15(13)19-16/h3-4,6,8,12,19H,5,7,9-11H2,1-2H3
• InChIKey: PIQARLQHRWXSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one
• IUPAC传统名: 2,5-dimethyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one

登记号

• PubChem SID: 164249717
• PubChem CID: 622534

理论计算性质

• Acid pKa: 15.23405
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1996572
• LogD (pH = 7.4): 3.1996589
• Log P: 3.1996589
• 摩尔折射率: 84.1257 cm^3
• 极化性: 33.72854 Å^3
• 极化表面积: 36.1 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