2-(2,5,7-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 672764
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3C)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C22H27N3O3/c1-13-8-14(2)19-16(10-15(3)24-17(19)9-13)20(26)25-12-22(4-6-23-7-5-22)11-18(25)21(27)28/h8-10,18,23H,4-7,11-12H2,1-3H3,(H,27,28)
• InChIKey: KYUOSCPNOBGVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5,7-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(2,5,7-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.491279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21699709
• LogD (pH = 7.4): -0.18691169
• Log P: -0.1869629
• 摩尔折射率: 106.9958 cm^3
• 极化性: 42.21992 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2