8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 613178
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1c3c(c(c(cc3)C)C)ncc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccnc2c1ccc(c2C)C)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-12-3-4-14-16(5-8-21-18(14)13(12)2)23-9-6-20(7-10-23)15(19(25)26)11-17(24)22-20/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: LXUKKEMCUZSFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(7,8-dimethylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2069674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2687891
• LogD (pH = 7.4): 0.21883728
• Log P: 0.25816408
• 摩尔折射率: 98.1867 cm^3
• 极化性: 38.4353 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2