1-methoxy-8-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 453090
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c1(C(=O)N2CCC3(N(C(=O)CC3)OC)CC2)cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C26H27N3O3/c1-18-7-9-19(10-8-18)23-17-21(20-5-3-4-6-22(20)27-23)25(31)28-15-13-26(14-16-28)12-11-24(30)29(26)32-2/h3-10,17H,11-16H2,1-2H3
• InChIKey: CBINFAYUJBMCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-{[2-(4-methylphenyl)-4-quinolinyl]carbonyl}-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5307422
• LogD (pH = 7.4): 3.5309622
• Log P: 3.530965
• 摩尔折射率: 122.5139 cm^3
• 极化性: 49.534306 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3