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

• ChemBase ID: 489253
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]-4-methoxyphenol
• IUPAC Traditional name: 2-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]-4-methoxyphenol
• Synonyms: 2-[({[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}amino)methyl]-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7415905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2851298
• LogD (pH = 7.4): -0.051927797
• Log P: 1.3087867
• Molar Refractivity: 103.7811 cm^3
• Polarizability: 40.366913 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.3
• LOG S: -1.79
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6