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

• ChemBase ID: 590201
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(CN2C(=O)C[C@@H]3N[C@H](C2)CC3)c(onc1C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1c(C)noc1C)N2
• InChI: InChI=1S/C13H19N3O2/c1-8-12(9(2)18-15-8)7-16-6-11-4-3-10(14-11)5-13(16)17/h10-11,14H,3-7H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QZLFSCFRRSVEPE-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2892506
• LogD (pH = 7.4): -2.6954827
• Log P: -0.06371624
• Molar Refractivity: 67.8012 cm^3
• Polarizability: 25.871336 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -2.44
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2