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

• ChemBase ID: 829650
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-18-9-5-13-25(18)20-12-11-17(14-22-20)21-23-19(24-27-21)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,11-12,14,18,26H,4-5,8-10,13,15H2/t18-/m0/s1
• InChIKey: XYYKRFVZIOKKMR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{5-[3-(3-phenylpropyl)-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): 4.267395
• LogD (pH = 7.4): 4.341392
• Log P: 4.342426
• Molar Refractivity: 116.4127 cm^3
• Polarizability: 40.017704 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.76
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7