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

• ChemBase ID: 765348
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(onc1C(C)C)c1cnc(N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)14-17-15(21-18-14)11-5-6-13(16-8-11)19-7-3-4-12(19)9-20/h5-6,8,10,12,20H,3-4,7,9H2,1-2H3/t12-/m0/s1
• InChIKey: WOKSFCFVQFHKES-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[5-(3-isopropyl-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): 2.8064544
• LogD (pH = 7.4): 2.880428
• Log P: 2.8814616
• Molar Refractivity: 91.6902 cm^3
• Polarizability: 30.512304 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: 1.95
• LOG S: -4.01
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3