[(2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol

• ChemBase ID: 843791
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: n1c(noc1c1cnc(N2[C@H](CO)CCC2)cc1)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H17FN4O2/c19-15-6-2-1-5-14(15)17-21-18(25-22-17)12-7-8-16(20-10-12)23-9-3-4-13(23)11-24/h1-2,5-8,10,13,24H,3-4,9,11H2/t13-/m0/s1
• InChIKey: FBZUXGUTSLDPGS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6115906
• LogD (pH = 7.4): 3.6851137
• Log P: 3.6861405
• Molar Refractivity: 113.4919 cm^3
• Polarizability: 35.01147 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.93
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4