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

• ChemBase ID: 370914
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-14-17-7-4-12-24(17)19-11-9-16(13-21-19)20-22-18(23-26-20)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,17,25H,4,7-8,10,12,14H2/t17-/m0/s1
• InChIKey: PMAMELSYKJVTMY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{5-[3-(2-phenylethyl)-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): 3.8471591
• LogD (pH = 7.4): 3.9211528
• Log P: 3.9221869
• Molar Refractivity: 111.8117 cm^3
• Polarizability: 38.175625 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -5.36
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6