2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 687388
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: c1(CN2CC(c3c(C(=O)O)cccc3)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)c1ccccc1C(=O)O)F
• InChI: InChI=1S/C19H20FNO3/c1-24-18-7-6-15(20)10-14(18)12-21-9-8-13(11-21)16-4-2-3-5-17(16)19(22)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: OWRDWSBGLLIMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-[1-(5-fluoro-2-methoxybenzyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6669645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73295546
• LogD (pH = 7.4): 0.7118432
• Log P: 0.7357939
• Molar Refractivity: 90.6441 cm^3
• Polarizability: 34.353325 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.39
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5