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

• ChemBase编号: 554452
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c3c(nc(c1)C)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O4/c1-13-11-15(14-5-3-4-6-17(14)22-13)19(26)24-9-7-21(8-10-24)16(20(27)28)12-18(25)23(21)2/h3-6,11,16H,7-10,12H2,1-2H3,(H,27,28)
• InChIKey: ZCHXLTROVLUZKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2291746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1048238
• LogD (pH = 7.4): -2.7735744
• Log P: -0.06577684
• 摩尔折射率: 102.0357 cm^3
• 极化性: 40.231293 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: 0.56
• LOG S: -2.46
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2