(2S)-2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 657549
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)[C@@H]1CCCN1
• InChI: InChI=1S/C17H18FN3O2/c18-13-5-2-1-4-11(13)16-12-10-21(9-7-15(12)23-20-16)17(22)14-6-3-8-19-14/h1-2,4-5,14,19H,3,6-10H2/t14-/m0/s1
• InChIKey: KVSXHBGLLSNKOF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: (2S)-2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 3-(2-fluorophenyl)-5-L-prolyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6676809
• LogD (pH = 7.4): -0.818604
• Log P: 1.5392524
• Molar Refractivity: 84.0126 cm^3
• Polarizability: 32.936203 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.66
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2