2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]acetic acid

• ChemBase编号: 423893
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C16H20FNO2/c1-10-6-11(2-5-15(10)17)12-7-13-3-4-14(8-12)18(13)9-16(19)20/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,19,20)/t12-,13+,14-
• InChIKey: FZQLSXWQPTYAQG-BTTYYORXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
• IUPAC传统名: [(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
• 别名: [(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4364345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3900027
• LogD (pH = 7.4): 0.38971907
• Log P: 0.39001533
• 摩尔折射率: 74.9973 cm^3
• 极化性: 28.842693 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3