(1R,5S)-6-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 573220
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H20F2N2O/c1-11-17(10-22-9-12-3-2-4-14(22)7-12)21-18(23-11)15-6-5-13(19)8-16(15)20/h5-6,8,12,14H,2-4,7,9-10H2,1H3/t12-,14+/m1/s1
• InChIKey: FDFUSNHLFFVFAF-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6653828
• LogD (pH = 7.4): 2.3693924
• Log P: 3.6938832
• 摩尔折射率: 94.6252 cm^3
• 极化性: 32.485947 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3