8-(8-hydroxyquinoline-7-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 454565
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(c2ncccc2cc1)O
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C20H23N3O4/c1-22-12-20(11-15(22)19(26)27)6-9-23(10-7-20)18(25)14-5-4-13-3-2-8-21-16(13)17(14)24/h2-5,8,15,24H,6-7,9-12H2,1H3,(H,26,27)
• InChIKey: PUOWSMPQJXXDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-hydroxyquinoline-7-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(8-hydroxyquinoline-7-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(8-hydroxy-7-quinolinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.986112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88332474
• LogD (pH = 7.4): -1.0299454
• Log P: -0.8843709
• 摩尔折射率: 99.5975 cm^3
• 极化性: 39.387016 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -3.97
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 2