7-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 680010
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C1CCC2(CN1CCOc1cccc3c1nc(C)cc3)COCC2
• InChI: InChI=1S/C20H24N2O3/c1-15-5-6-16-3-2-4-17(19(16)21-15)25-12-10-22-13-20(8-7-18(22)23)9-11-24-14-20/h2-6H,7-14H2,1H3
• InChIKey: GZAAOCSNGCXJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6496041
• LogD (pH = 7.4): 1.6534567
• Log P: 1.653506
• 摩尔折射率: 94.4846 cm^3
• 极化性: 38.244495 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -4.08
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4