1-methyl-2-oxo-8-(quinoline-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 314020
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(nc1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H21N3O4/c1-22-17(24)11-15(19(26)27)20(22)6-8-23(9-7-20)18(25)14-10-13-4-2-3-5-16(13)21-12-14/h2-5,10,12,15H,6-9,11H2,1H3,(H,26,27)
• InChIKey: YUSHVKYSXHMKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(quinoline-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(quinoline-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(quinolin-3-ylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.0298243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3440728
• LogD (pH = 7.4): -2.972945
• Log P: -0.13513772
• 摩尔折射率: 97.4442 cm^3
• 极化性: 38.46888 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2