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

• ChemBase编号: 689193
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(c(c1)C)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-11-17(21-16-6-4-3-5-14(13)16)23-9-7-20(8-10-23)15(19(25)26)12-18(24)22(20)2/h3-6,11,15H,7-10,12H2,1-2H3,(H,25,26)
• InChIKey: CAZGECCKMYHHMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1386356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17263107
• LogD (pH = 7.4): -0.59082484
• Log P: 0.20101064
• 摩尔折射率: 98.3557 cm^3
• 极化性: 38.512997 Å^3
• 极化表面积: 73.74 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: 0.96
• LOG S: -2.6
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2