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

• ChemBase编号: 728284
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H23FN2O2/c1-12-17(11-22-10-13-4-3-5-15(22)8-13)21-19(24-12)14-6-7-16(20)18(9-14)23-2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: CSJDUJCZNALWPL-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.30637893
• LogD (pH = 7.4): 1.981818
• Log P: 3.3935099
• 摩尔折射率: 100.872 cm^3
• 极化性: 35.319515 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.52
• LOG S: -3.12
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0