1-methyl-2-oxo-8-(quinoline-6-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 508108
• 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(nccc3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H21N3O4/c1-22-17(24)12-15(19(26)27)20(22)6-9-23(10-7-20)18(25)14-4-5-16-13(11-14)3-2-8-21-16/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,26,27)
• InChIKey: YWPWUCYTDRVNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(quinoline-6-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(quinoline-6-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(quinolin-6-ylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.641976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2519741
• LogD (pH = 7.4): -2.9074416
• Log P: -0.38319823
• 摩尔折射率: 97.4442 cm^3
• 极化性: 38.46585 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -0.08
• LOG S: -3.12
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2