6-({3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 591475
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H21N3O3/c25-21(24-12-14-3-1-5-16(24)9-14)20-11-18(27-23-20)13-26-17-6-7-19-15(10-17)4-2-8-22-19/h2,4,6-8,10-11,14,16H,1,3,5,9,12-13H2/t14-,16+/m1/s1
• InChIKey: YMBMCJWOAWYZHQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 6-({3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 6-({3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-5-isoxazolyl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8598557
• LogD (pH = 7.4): 2.9115288
• Log P: 2.9122334
• 摩尔折射率: 100.0276 cm^3
• 极化性: 39.304077 Å^3
• 极化表面积: 68.46 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: 2.56
• LOG S: -4.13
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4