(1R,5R)-6-benzyl-3-(5-ethyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 636214
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-18-10-19(21-25-18)20(24)23-13-16-8-9-17(14-23)22(12-16)11-15-6-4-3-5-7-15/h3-7,10,16-17H,2,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: RKVFXQUDDGGOSL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(5-ethyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(5-ethyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[(5-ethylisoxazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30978438
• LogD (pH = 7.4): 2.0825574
• Log P: 2.8853965
• Molar Refractivity: 98.1576 cm^3
• Polarizability: 37.151657 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: 1.48
• LOG S: -2.94
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4