9-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 722347
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(O)c(cc2C)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C20H24N4O3/c1-12-11-13(2)17(25)16-14(12)3-4-15(23-16)18(26)24-9-5-20(6-10-24)19(27)21-7-8-22-20/h3-4,11,22,25H,5-10H2,1-2H3,(H,21,27)
• InChIKey: GLFVYMBVPJRSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(8-hydroxy-5,7-dimethylquinolin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.625284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.55875903
• LogD (pH = 7.4): 0.9201082
• Log P: 1.1331178
• 摩尔折射率: 101.5731 cm^3
• 极化性: 39.927185 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.12
• LOG S: -2.72
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 1