2-acetyl-8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 561627
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1c3c(nc(c1)C)cccc3)CC2)C(=O)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-14-11-18(16-5-3-4-6-17(16)22-14)23-9-7-21(8-10-23)12-19(20(26)27)24(13-21)15(2)25/h3-6,11,19H,7-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: DJRIKJIBFHCKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-methyl-4-quinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9628978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3490234
• LogD (pH = 7.4): -0.37817976
• Log P: -0.35529065
• 摩尔折射率: 102.0361 cm^3
• 极化性: 40.353363 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: 1.95
• LOG S: -3.54
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2