2-(4-fluorophenyl)-1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]ethan-1-one

• ChemBase编号: 417403
• 分子式: C15H18FNO2
• 平均质量: 263.3073232
• 单一同位素质量: 263.13215704
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO2/c16-13-5-1-10(2-6-13)7-14(18)17-8-11-3-4-12(9-17)15(11)19/h1-2,5-6,11-12,15,19H,3-4,7-9H2/t11-,12+,15+
• InChIKey: FGZFIMMXGOLMTO-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]ethanone
• 别名: (8-syn)-3-[(4-fluorophenyl)acetyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.614049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2070862
• LogD (pH = 7.4): 1.2070863
• Log P: 1.2070863
• 摩尔折射率: 69.9525 cm^3
• 极化性: 26.9528 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2