5,5-dimethyl-2-phenyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase编号: 189117
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: N1(C(=O)C2C(C1=O)CC1=C(C2)CCCC1(C)C)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)C2C1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C20H23NO2/c1-20(2)10-6-7-13-11-15-16(12-17(13)20)19(23)21(18(15)22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3
• InChIKey: HUIBWWOGCNJTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-2-phenyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC传统名: 5,5-dimethyl-2-phenyl-3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

登记号

• PubChem SID: 164245027
• PubChem CID: 649533

理论计算性质

• Acid pKa: 16.559565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5368254
• LogD (pH = 7.4): 3.5368254
• Log P: 3.5368254
• 摩尔折射率: 89.6086 cm^3
• 极化性: 34.94736 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: Rare Derivatives of Natural Compounds