2-[(8-methoxyquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 761270
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H25N3O3/c1-26-17-4-2-3-14-5-6-15(22-18(14)17)12-23-13-20(7-9-21-10-8-20)11-16(23)19(24)25/h2-6,16,21H,7-13H2,1H3,(H,24,25)
• InChIKey: FEZKSWQGNYEYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4362767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9782867
• LogD (pH = 7.4): -2.3879085
• Log P: -0.9589933
• 摩尔折射率: 97.9338 cm^3
• 极化性: 39.983883 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -4.66
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4