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

• ChemBase编号: 459794
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1[C@@H]2C[C@H](C1)CCC2)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C22H31N3O2S/c1-17(2)13-25-21(15-24-14-19-9-6-10-20(24)11-19)12-23-22(25)28(26,27)16-18-7-4-3-5-8-18/h3-5,7-8,12,17,19-20H,6,9-11,13-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: UTOBSKIHIPRBIP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9101233
• LogD (pH = 7.4): 3.793026
• Log P: 3.8315156
• 摩尔折射率: 113.2336 cm^3
• 极化性: 44.81388 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6