6,8-dimethyl-2-[({1-oxa-8-azaspiro[4.5]decan-3-yl}amino)methyl]quinolin-4-ol

• ChemBase编号: 778233
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nc(cc1O)CNC1CC3(OC1)CCNCC3)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNC1COC2(C1)CCNCC2
• InChI: InChI=1S/C20H27N3O2/c1-13-7-14(2)19-17(8-13)18(24)9-15(23-19)11-22-16-10-20(25-12-16)3-5-21-6-4-20/h7-9,16,21-22H,3-6,10-12H2,1-2H3,(H,23,24)
• InChIKey: LDJQPGRBAZSXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-[({1-oxa-8-azaspiro[4.5]decan-3-yl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({1-oxa-8-azaspiro[4.5]decan-3-ylamino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-[(1-oxa-8-azaspiro[4.5]dec-3-ylamino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.664857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.495981
• LogD (pH = 7.4): -1.077158
• Log P: 1.5573708
• 摩尔折射率: 98.4245 cm^3
• 极化性: 39.95343 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.0
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 3