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

• ChemBase编号: 710545
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC2(CC(=O)NC2)CC1)O
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc2cccc(c2nc1O)C
• InChI: InChI=1S/C19H23N3O2/c1-13-3-2-4-14-9-15(18(24)21-17(13)14)11-22-7-5-19(6-8-22)10-16(23)20-12-19/h2-4,9H,5-8,10-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: XQRYHKPMEDKZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.961207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.225952
• LogD (pH = 7.4): 0.21439563
• Log P: 1.9767902
• 摩尔折射率: 93.522 cm^3
• 极化性: 37.167088 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: 1.46
• LOG S: -2.82
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2