8-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 749737
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(c(c1)O)cc(cc3C)C)CC2)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-8-14(2)18-16(9-13)17(24)10-15(21-18)11-23-6-4-20(5-7-23)12-22(3)19(25)26-20/h8-10H,4-7,11-12H2,1-3H3,(H,21,24)
• InChIKey: FYNNHUZQKLLVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.539768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9446939
• LogD (pH = 7.4): 2.3394647
• Log P: 2.502282
• 摩尔折射率: 99.3296 cm^3
• 极化性: 39.612297 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.46
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2