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

• ChemBase编号: 710269
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(c(c1)C)cccc3OC)CC2
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-13-11-17(22-19-14(13)5-4-6-16(19)28-3)24-9-7-21(8-10-24)15(20(26)27)12-18(25)23(21)2/h4-6,11,15H,7-10,12H2,1-3H3,(H,26,27)
• InChIKey: MSQHSKZHXONJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0163846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48695308
• LogD (pH = 7.4): -1.1217555
• Log P: 0.8883652
• 摩尔折射率: 104.8189 cm^3
• 极化性: 41.042446 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3