2-{1-azabicyclo[3.2.1]octan-5-yloxy}-5,8-dimethoxy-4-methylquinoline

• ChemBase编号: 722657
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(c(cc(n1)OC13CN(CC1)CCC3)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)OC12CCCN(C2)CC1)OC
• InChI: InChI=1S/C19H24N2O3/c1-13-11-16(24-19-7-4-9-21(12-19)10-8-19)20-18-15(23-3)6-5-14(22-2)17(13)18/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: IPZGKDMNTPJQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}-5,8-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}-5,8-dimethoxy-4-methylquinoline
• 别名: 2-(1-azabicyclo[3.2.1]oct-5-yloxy)-5,8-dimethoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34526166
• LogD (pH = 7.4): 0.8633946
• Log P: 3.0621781
• 摩尔折射率: 92.7399 cm^3
• 极化性: 37.387917 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.63
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4