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

• ChemBase编号: 387498
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: N1(C(=O)c2nocc2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nocc1
• InChI: InChI=1S/C18H19FN2O2/c1-11-8-12(2-5-16(11)19)13-9-14-3-4-15(10-13)21(14)18(22)17-6-7-23-20-17/h2,5-8,13-15H,3-4,9-10H2,1H3/t13-,14+,15-
• InChIKey: UZANBFFXBRJODY-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(isoxazol-3-ylcarbonyl)-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): 3.4742782
• LogD (pH = 7.4): 3.4742782
• Log P: 3.4742782
• 摩尔折射率: 84.9244 cm^3
• 极化性: 31.646479 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.0
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2