1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 572090
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-9-19(25-21-15)10-20(24)23-13-17-7-8-18(23)14-22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: UHRAUXUKLRZHGQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: (1S*,5R*)-3-benzyl-6-[(3-methyl-5-isoxazolyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1882015
• LogD (pH = 7.4): 0.52832466
• Log P: 1.8089992
• Molar Refractivity: 97.3763 cm^3
• Polarizability: 37.353977 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.33
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4