(1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 673957
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3/c1-12-8-16(20-25-12)18(24)21-9-13-5-6-15(11-21)22(17(13)23)10-14-4-2-3-7-19-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: JHNAZDQVDBSCKP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-methyl-3-isoxazolyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5494649
• LogD (pH = 7.4): 0.56691027
• Log P: 0.5671376
• Molar Refractivity: 90.6277 cm^3
• Polarizability: 34.15717 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.32
• LOG S: -0.57
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3