(7-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}quinolin-3-yl)methanol

• ChemBase编号: 552171
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC2(OCCC2)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C19H24N2O2/c1-14-3-4-15-12-16(13-22)18(20-17(15)11-14)21-8-6-19(7-9-21)5-2-10-23-19/h3-4,11-12,22H,2,5-10,13H2,1H3
• InChIKey: XLCDVCYIDFHHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}quinolin-3-yl)methanol
• IUPAC传统名: (7-methyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}quinolin-3-yl)methanol
• 别名: [7-methyl-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-3-quinolinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.679637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4079907
• LogD (pH = 7.4): 2.8596838
• Log P: 2.8702257
• 摩尔折射率: 92.4846 cm^3
• 极化性: 36.274826 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.28
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2