(5S)-5-{[(pyridin-4-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 364552
• Molecular Formular: C21H20F3N5O2
• Molecular Mass: 431.4110096
• Monoisotopic Mass: 431.15690957
• SMILES: n1c(noc1CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H20F3N5O2/c22-21(23,24)16-3-1-15(2-4-16)20-27-19(31-28-20)13-29(11-14-7-9-25-10-8-14)12-17-5-6-18(30)26-17/h1-4,7-10,17H,5-6,11-13H2,(H,26,30)/t17-/m0/s1
• InChIKey: UNVNZUGZUWJUDJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{[(pyridin-4-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{[(pyridin-4-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-{[(4-pyridinylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0665054
• LogD (pH = 7.4): 2.9040692
• Log P: 2.9378586
• Molar Refractivity: 118.3434 cm^3
• Polarizability: 40.38484 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -2.37
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7