8-(2-methylquinolin-4-yl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 569258
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(N2CCC3(OCCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCO3)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N2O/c1-14-13-17(15-5-2-3-6-16(15)19-14)20-10-8-18(9-11-20)7-4-12-21-18/h2-3,5-6,13H,4,7-12H2,1H3
• InChIKey: WFEBPFXOXNVDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylquinolin-4-yl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(2-methylquinolin-4-yl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 2-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.870963
• LogD (pH = 7.4): 1.4670308
• Log P: 2.6610668
• 摩尔折射率: 84.9055 cm^3
• 极化性: 33.846188 Å^3
• 极化表面积: 25.36 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.0
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 1