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

• ChemBase编号: 834570
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1C[C@H](C)O[C@@H](C1)C)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-16-12-26(13-17(2)29-16)14-18-15-27(19-7-5-4-6-8-19)25-23(18)21-10-9-20(28-3)11-22(21)24/h4-11,15-17H,12-14H2,1-3H3/t16-,17+
• InChIKey: WVPHJZOXACLBRV-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 3.222991
• LogD (pH = 7.4): 4.5147595
• Log P: 4.633217
• 摩尔折射率: 112.3183 cm^3
• 极化性: 44.913055 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: 4.34
• LOG S: -4.78
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5