(1R,5S)-6-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 500987
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1(n(c(cn1)CN1[C@@H]2C[C@H](C1)CCC2)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H24FN3O2S/c1-26(24,25)19-21-10-17(13-22-11-14-5-4-7-16(22)9-14)23(19)12-15-6-2-3-8-18(15)20/h2-3,6,8,10,14,16H,4-5,7,9,11-13H2,1H3/t14-,16+/m1/s1
• InChIKey: DVHQTXSVRFOGNW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7346827
• LogD (pH = 7.4): 2.546212
• Log P: 2.5777252
• 摩尔折射率: 99.7888 cm^3
• 极化性: 38.976627 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4