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

• ChemBase编号: 625345
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc3c(OC)cccc3cc1)CC2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-22-17(24)12-14(19(25)26)20(22)8-10-23(11-9-20)16-7-6-13-4-3-5-15(27-2)18(13)21-16/h3-7,14H,8-12H2,1-2H3,(H,25,26)
• InChIKey: KSURBXPCOUNMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6730943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0979566
• LogD (pH = 7.4): -1.5873924
• Log P: 0.865799
• 摩尔折射率: 99.7777 cm^3
• 极化性: 39.282055 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: 0.25
• LOG S: -3.42
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3