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

• ChemBase ID: 628360
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)noc(c1)c1ccccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-10-9-23-16-8-7-15(19(23)24)12-22(13-16)20(25)17-11-18(27-21-17)14-5-3-2-4-6-14/h2-6,11,15-16H,7-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: LDDLKCKWOIRWLL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2995546
• LogD (pH = 7.4): 1.2995547
• Log P: 1.2995547
• Molar Refractivity: 99.6017 cm^3
• Polarizability: 38.98083 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.07
• LOG S: -3.14
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5