2-(2-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 492307
• Molecular Formular: C17H25FN2O3
• Molecular Mass: 324.3904032
• Monoisotopic Mass: 324.18492089
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H25FN2O3/c1-19(6-7-21)9-14-10-20(11-15(14)12-22)17(23)8-13-4-2-3-5-16(13)18/h2-5,14-15,21-22H,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JBPMCWOWTMRSOW-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[{[(3R*,4R*)-1-[(2-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.441309
• LogD (pH = 7.4): -1.8466376
• Log P: -0.24175058
• Molar Refractivity: 87.3607 cm^3
• Polarizability: 33.519238 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.93
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7