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

• ChemBase ID: 574269
• Molecular Formular: C22H22F3N5O2
• Molecular Mass: 445.4375896
• Monoisotopic Mass: 445.17255963
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C22H22F3N5O2/c23-22(24,25)16-5-3-4-15(10-16)11-19-28-21(32-29-19)14-30(12-17-6-1-2-9-26-17)13-18-7-8-20(31)27-18/h1-6,9-10,18H,7-8,11-14H2,(H,27,31)/t18-/m0/s1
• InChIKey: WOXDKNISBGQXCM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9502683
• LogD (pH = 7.4): 3.0581825
• Log P: 3.059747
• Molar Refractivity: 111.7564 cm^3
• Polarizability: 41.49226 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8