2-(4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 585876
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(CN2[C@H]3C[C@H](c4cc(c(cc4)F)C)C[C@@H]2CC3)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C21H28FN3O/c1-14-9-16(3-6-21(14)22)17-10-19-4-5-20(11-17)25(19)13-18-12-24(7-8-26)23-15(18)2/h3,6,9,12,17,19-20,26H,4-5,7-8,10-11,13H2,1-2H3/t17-,19+,20-
• InChIKey: TXRAVXVPQQLZTF-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06066313
• LogD (pH = 7.4): 1.4166981
• Log P: 3.236415
• 摩尔折射率: 113.3125 cm^3
• 极化性: 38.852386 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5