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

• ChemBase ID: 819366
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nc(on1)CN1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N6O3/c1-10-14(11(2)25-20-10)8-22-5-12-3-4-13(7-22)23(6-12)9-15-19-17(16(18)24)21-26-15/h12-13H,3-9H2,1-2H3,(H2,18,24)/t12-,13+/m0/s1
• InChIKey: SHENIYAOCUSMOU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4998868
• LogD (pH = 7.4): -0.7097916
• Log P: 0.3093119
• Molar Refractivity: 96.9504 cm^3
• Polarizability: 35.656387 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.17
• LOG S: -2.99
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 5