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

• ChemBase编号: 653887
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H26FN3O/c1-14-10-15(4-8-20(14)23)17-11-18-6-7-19(12-17)26(18)22(27)16-5-9-21(24-13-16)25(2)3/h4-5,8-10,13,17-19H,6-7,11-12H2,1-3H3/t17-,18+,19-
• InChIKey: HJVGHSYFQVCJGV-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.108725
• LogD (pH = 7.4): 4.207286
• Log P: 4.208711
• 摩尔折射率: 106.4396 cm^3
• 极化性: 39.5313 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.73
• LOG S: -5.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3