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

• ChemBase编号: 676555
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1C[C@H](C)O[C@@H](C1)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-13-25(14-18(2)28-17)15-20-16-26(21-9-5-4-6-10-21)24-23(20)19-8-7-11-22(12-19)27-3/h4-12,16-18H,13-15H2,1-3H3/t17-,18+
• InChIKey: FPCYEGYZSUNUHE-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(3-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): 2.6134813
• LogD (pH = 7.4): 4.198689
• Log P: 4.490515
• 摩尔折射率: 112.1019 cm^3
• 极化性: 45.31945 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: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.74
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4