ethyl 4-[3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]piperidine-1-carboxylate

• ChemBase编号: 597683
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(C(=O)OCC)CC1)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC=C(C)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C29H37N3O4/c1-5-36-29(35)30-13-10-25(11-14-30)31-15-12-27-24(19-31)18-26(28(34)32(27)16-9-20(2)3)23-8-6-7-22(17-23)21(4)33/h6-9,17-18,25H,5,10-16,19H2,1-4H3
• InChIKey: CEFCQRXGBVOIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.994616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.670897
• LogD (pH = 7.4): 2.211674
• Log P: 2.4623551
• 摩尔折射率: 144.76 cm^3
• 极化性: 54.526443 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -6.05
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5