(1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 394318
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)Cc1ccccc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-17-10-19(25-21-17)14-22-12-16-8-9-18(13-22)23(20(16)24)11-15-6-4-3-5-7-15/h3-7,10,16,18H,2,8-9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IRPWFVDVJISKDZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[(3-ethylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78665054
• LogD (pH = 7.4): 2.2907577
• Log P: 2.513238
• Molar Refractivity: 97.2959 cm^3
• Polarizability: 37.35294 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.49
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5