2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 585198
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C18H27FN2O3/c1-13-3-4-17(19)7-14(13)8-18(24)21-10-15(16(11-21)12-23)9-20(2)5-6-22/h3-4,7,15-16,22-23H,5-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ABJAITLXKOQGNL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[{[(3R*,4R*)-1-[(5-fluoro-2-methylphenyl)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): -2.9278877
• LogD (pH = 7.4): -1.3332162
• Log P: 0.27167082
• Molar Refractivity: 92.4019 cm^3
• Polarizability: 35.27828 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: 0.52
• LOG S: -2.11
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7