(2R,6S)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 439828
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C17H22FN3O/c1-12-8-21(9-13(2)22-12)11-14-10-20(3)19-17(14)15-6-4-5-7-16(15)18/h4-7,10,12-13H,8-9,11H2,1-3H3/t12-,13+
• InChIKey: VZAZVBJXEGCZDO-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6625013
• LogD (pH = 7.4): 2.998585
• Log P: 3.1329298
• 摩尔折射率: 96.3968 cm^3
• 极化性: 33.87753 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.16
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3