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

• ChemBase编号: 777372
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1[C@@H]2C[C@H](C1)CCC2)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C22H31N3O2S/c1-17(2)28(26,27)22-23-14-21(16-24-15-19-9-6-10-20(24)13-19)25(22)12-11-18-7-4-3-5-8-18/h3-5,7-8,14,17,19-20H,6,9-13,15-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: RQGJGZXXWFZBMO-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8296561
• LogD (pH = 7.4): 3.7578237
• Log P: 3.801446
• 摩尔折射率: 113.3288 cm^3
• 极化性: 44.73962 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: 4.02
• LOG S: -2.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6