5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 651402
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H22FN5O2/c19-14-4-1-12(2-5-14)7-23-8-13-3-6-15(10-23)24(9-13)11-16-21-18(17(20)25)22-26-16/h1-2,4-5,13,15H,3,6-11H2,(H2,20,25)/t13-,15+/m0/s1
• InChIKey: KLWVRYPEUOZRJM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97058445
• LogD (pH = 7.4): 0.84930795
• Log P: 1.6358227
• Molar Refractivity: 95.9836 cm^3
• Polarizability: 35.772373 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -2.76
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5