(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 740655
• 分子式: C20H23FN2
• 平均质量: 310.4084232
• 单一同位素质量: 310.18452697
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccn1
• InChI: InChI=1S/C20H23FN2/c1-14-10-15(5-8-20(14)21)16-11-18-6-7-19(12-16)23(18)13-17-4-2-3-9-22-17/h2-5,8-10,16,18-19H,6-7,11-13H2,1H3/t16-,18+,19-
• InChIKey: UTAYGULOSGZVPU-GGPHIMKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(2-pyridinylmethyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.349881
• LogD (pH = 7.4): 3.099398
• Log P: 4.2310863
• 摩尔折射率: 90.8462 cm^3
• 极化性: 35.163918 Å^3
• 极化表面积: 16.13 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: 3.28
• LOG S: -1.96
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3