(2R,6S)-4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 683872
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H29N3O3S/c1-4-27(24,25)20-21-12-19(15-22-13-16(2)26-17(3)14-22)23(20)11-10-18-8-6-5-7-9-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3/t16-,17+
• InChIKey: HZZDURLLDLPHJE-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.584093
• LogD (pH = 7.4): 2.60097
• Log P: 2.6011894
• 摩尔折射率: 107.7519 cm^3
• 极化性: 42.482254 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6