(1R,3S,5S)-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 429756
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CCc1noc(c1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-4-19-20(13(3)26-23-19)21(25)24-16-6-7-17(24)11-15(10-16)14-5-8-18(22)12(2)9-14/h5,8-9,15-17H,4,6-7,10-11H2,1-3H3/t15-,16+,17-
• InChIKey: OXYUTDDYRWMMDT-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(3-ethyl-5-methylisoxazol-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): 4.1198883
• LogD (pH = 7.4): 4.119895
• Log P: 4.119895
• 摩尔折射率: 99.6645 cm^3
• 极化性: 36.990364 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: 3.22
• LOG S: -4.55
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3