methyl 2,7,7-trimethyl-5-oxo-4-(pyridin-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase编号: 180669
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(=C(NC2=C(C1c1ncccc1)C(=O)CC(C2)(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC2=C(C1c1ccccn1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)17(12-7-5-6-8-20-12)16-13(21-11)9-19(2,3)10-14(16)22/h5-8,17,21H,9-10H2,1-4H3
• InChIKey: QBZAIOYBFOFLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,7,7-trimethyl-5-oxo-4-(pyridin-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC传统名: methyl 2,7,7-trimethyl-5-oxo-4-(pyridin-2-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

登记号

• PubChem SID: 164236579
• PubChem CID: 3103357

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6341506
• LogD (pH = 7.4): 1.6398754
• Log P: 1.6399488
• 摩尔折射率: 92.8386 cm^3
• 极化性: 35.244427 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 3
• 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