(1S,4S)-2-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 731752
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)12-24-20(14-23-13-18-8-9-19(23)10-18)11-22-21(24)27(25,26)15-17-6-4-3-5-7-17/h3-7,11,16,18-19H,8-10,12-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: MOOHSSRWBJVXDO-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

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): 2.8406463
• LogD (pH = 7.4): 3.373383
• Log P: 3.386947
• 摩尔折射率: 108.6326 cm^3
• 极化性: 42.972034 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: 3.55
• LOG S: -4.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6