(1S,6R)-9-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 642193
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(noc1CCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1ccncc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c23-14-9-12-1-2-13(10-19-14)22(12)16(24)4-3-15-20-17(21-25-15)11-5-7-18-8-6-11/h5-8,12-13H,1-4,9-10H2,(H,19,23)/t12-,13+/m1/s1
• InChIKey: NPNDMUIOXGIGRL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0787555
• LogD (pH = 7.4): 0.079304785
• Log P: 0.07931191
• Molar Refractivity: 99.2932 cm^3
• Polarizability: 34.254517 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.15
• LOG S: -2.02
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4