2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}quinoline-4-carboxylic acid

• ChemBase编号: 475789
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H27N3O2/c1-23-11-4-7-21(8-12-23)9-13-24(14-10-21)19-15-17(20(25)26)16-5-2-3-6-18(16)22-19/h2-3,5-6,15H,4,7-14H2,1H3,(H,25,26)
• InChIKey: DIXUWKDESVDDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}quinoline-4-carboxylic acid
• 别名: 2-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.436154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8543452
• LogD (pH = 7.4): 0.88449687
• Log P: 0.88428104
• 摩尔折射率: 104.2692 cm^3
• 极化性: 40.74535 Å^3
• 极化表面积: 56.67 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: 2.86
• LOG S: -4.22
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2