1,7,7-trimethyl-4-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193225
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C12(C(=O)N3C(Cc4c3cccc4)C)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C13CCC(C3(C)C)(C(=O)C1)C)cccc2
• InChI: InChI=1S/C20H25NO2/c1-13-11-14-7-5-6-8-15(14)21(13)17(23)20-10-9-19(4,16(22)12-20)18(20,2)3/h5-8,13H,9-12H2,1-4H3
• InChIKey: UCCZEJKEPKONPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-4-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164249135
• PubChem CID: 2898262

理论计算性质

• Acid pKa: 17.130728
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7995567
• LogD (pH = 7.4): 3.7995567
• Log P: 3.7995567
• 摩尔折射率: 89.8059 cm^3
• 极化性: 35.1896 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