(1R,3S,5S)-8-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 459896
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(c1ncoc1CC)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CCc1ocnc1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H23FN2O2/c1-3-18-19(22-11-25-18)20(24)23-15-5-6-16(23)10-14(9-15)13-4-7-17(21)12(2)8-13/h4,7-8,11,14-16H,3,5-6,9-10H2,1-2H3/t14-,15+,16-
• InChIKey: HQMSOVAHYVZQER-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(4-fluoro-3-methylphenyl)-8-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): 3.7737079
• LogD (pH = 7.4): 3.7737079
• Log P: 3.7737079
• 摩尔折射率: 93.8655 cm^3
• 极化性: 35.233887 Å^3
• 极化表面积: 46.34 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: 2.8
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3