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

• ChemBase编号: 323671
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H26FN3O2/c1-16-12-26(13-17(2)29-16)14-19-15-27(21-7-9-22(28-3)10-8-21)25-23(19)18-5-4-6-20(24)11-18/h4-11,15-17H,12-14H2,1-3H3/t16-,17+
• InChIKey: YNVYSAKGIJSBEG-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8418496
• LogD (pH = 7.4): 4.3825808
• Log P: 4.633217
• 摩尔折射率: 112.3183 cm^3
• 极化性: 44.90667 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.41
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5