{4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methanol

• ChemBase编号: 636140
• 分子式: C22H24FNO2
• 平均质量: 353.4298632
• 单一同位素质量: 353.17910723
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H24FNO2/c1-14-10-17(6-9-21(14)23)18-11-19-7-8-20(12-18)24(19)22(26)16-4-2-15(13-25)3-5-16/h2-6,9-10,18-20,25H,7-8,11-13H2,1H3/t18-,19+,20-
• InChIKey: LIXFQXZQOSVRCX-ACDBMABISA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methanol
• 别名: (4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.890867
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9565325
• LogD (pH = 7.4): 3.9565325
• Log P: 3.9565327
• 摩尔折射率: 100.6703 cm^3
• 极化性: 38.0586 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3