(2R,6S)-2,6-dimethyl-4-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}morpholine

• ChemBase编号: 555579
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16(2)11-24-20(14-23-12-17(3)27-18(4)13-23)10-22-21(24)28(25,26)15-19-8-6-5-7-9-19/h5-10,16-18H,11-15H2,1-4H3/t17-,18+
• InChIKey: XBJFTZLLVJALHI-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.184758
• LogD (pH = 7.4): 3.199828
• Log P: 3.2000234
• 摩尔折射率: 111.9925 cm^3
• 极化性: 44.395523 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: 3.55
• LOG S: -2.69
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6