2-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]-4-methoxyphenol

• ChemBase编号: 489253
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1c(ccc(c1)OC)O)c1c(F)cccc1)C
• Canonical SMILES: COc1ccc(c(c1)CNC[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)CO)O
• InChI: InChI=1S/C21H27FN2O3/c1-24-16(13-25)9-15(21(24)18-5-3-4-6-19(18)22)12-23-11-14-10-17(27-2)7-8-20(14)26/h3-8,10,15-16,21,23,25-26H,9,11-13H2,1-2H3/t15-,16+,21-/m1/s1
• InChIKey: JWFARNCMXKSTCW-VWKPWSFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]-4-methoxyphenol
• IUPAC传统名: 2-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]-4-methoxyphenol
• 别名: 2-[({[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}amino)methyl]-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.7415905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2851298
• LogD (pH = 7.4): -0.051927797
• Log P: 1.3087867
• 摩尔折射率: 103.7811 cm^3
• 极化性: 40.366913 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 3
• Log P: 2.3
• LOG S: -1.79
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6