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

• ChemBase ID: 556513
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c(onc1C)c1cnc(N2[C@H]3CC(=O)NC[C@@H]2CC3)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H17N5O2/c1-9-18-15(22-19-9)10-2-5-13(16-7-10)20-11-3-4-12(20)8-17-14(21)6-11/h2,5,7,11-12H,3-4,6,8H2,1H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: ZKMDYMSEDCQCEY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3630152
• LogD (pH = 7.4): 1.4326264
• Log P: 1.433594
• Molar Refractivity: 91.4006 cm^3
• Polarizability: 30.399748 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.92
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 2