3-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyridin-2-amine

• ChemBase编号: 684962
• 分子式: C20H24FN3
• 平均质量: 325.4230632
• 单一同位素质量: 325.195426
• SMILES: N1(Cc2c(nccc2)N)[C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2
• Canonical SMILES: Nc1ncccc1CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3/c1-13-9-14(4-7-19(13)21)16-10-17-5-6-18(11-16)24(17)12-15-3-2-8-23-20(15)22/h2-4,7-9,16-18H,5-6,10-12H2,1H3,(H2,22,23)/t16-,17+,18-
• InChIKey: SLBJGNYYIWGVBI-BCDXTJNWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61513007
• LogD (pH = 7.4): 2.191378
• Log P: 3.9151459
• 摩尔折射率: 96.3823 cm^3
• 极化性: 36.29938 Å^3
• 极化表面积: 42.15 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: 3.17
• LOG S: -3.27
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3