8-[(8-hydroxyquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 636932
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c2c(O)cccc2ccc1CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C18H21N3O2/c22-15-3-1-2-13-4-5-14(20-17(13)15)11-21-8-6-18(7-9-21)10-16(23)19-12-18/h1-5,22H,6-12H2,(H,19,23)
• InChIKey: WYDZAXUXQPMVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-hydroxyquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(8-hydroxyquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(8-hydroxyquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.3287735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1770626
• LogD (pH = 7.4): 0.5399904
• Log P: 0.871447
• 摩尔折射率: 87.6451 cm^3
• 极化性: 35.405037 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.55
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2