4,7,7-trimethyl-1-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 193058
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C12(C(=O)N3c4c(CCC3)cccc4)OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H23NO3/c1-17(2)18(3)10-11-19(17,23-16(18)22)15(21)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3
• InChIKey: ABWBCQMJMOTENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-1-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164248968
• PubChem CID: 2898173

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.511284
• LogD (pH = 7.4): 3.511284
• Log P: 3.511284
• 摩尔折射率: 86.2211 cm^3
• 极化性: 34.042236 Å^3
• 极化表面积: 46.61 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