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

• ChemBase编号: 716842
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(n(c(cn1)CN1[C@@H]2C[C@H](C1)CCC2)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H29N3O2S/c1-2-27(25,26)21-22-14-20(16-23-15-18-9-6-10-19(23)13-18)24(21)12-11-17-7-4-3-5-8-17/h3-5,7-8,14,18-19H,2,6,9-13,15-16H2,1H3/t18-,19+/m1/s1
• InChIKey: RLACNIIXCLHQPW-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2599154
• LogD (pH = 7.4): 3.1889548
• Log P: 3.2326815
• 摩尔折射率: 108.993 cm^3
• 极化性: 42.898003 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: 3.71
• LOG S: -2.33
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6