2-ethyl-8-(8-hydroxyquinoline-7-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428427
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c(c2ncccc2cc1)O
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2O)nccc3)CCC1=O
• InChI: InChI=1S/C21H25N3O3/c1-2-23-13-21(10-8-17(23)25)9-4-12-24(14-21)20(27)16-7-6-15-5-3-11-22-18(15)19(16)26/h3,5-7,11,26H,2,4,8-10,12-14H2,1H3
• InChIKey: QBWTYNXYVMXUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(8-hydroxyquinoline-7-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(8-hydroxyquinoline-7-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(8-hydroxy-7-quinolinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.7654552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.165125
• LogD (pH = 7.4): 2.017371
• Log P: 2.1725864
• 摩尔折射率: 102.5887 cm^3
• 极化性: 40.39211 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.74
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2