(1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 680382
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(20-15-28-23-21(20)17-4-2-1-3-5-17)25-13-16-6-7-19(25)14-24(12-16)18-8-10-27-11-9-18/h1-5,15-16,18-19H,6-14H2/t16-,19+/m0/s1
• InChIKey: HJGQEAYMUJJHPE-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-phenylisoxazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.144765
• LogD (pH = 7.4): 0.45674342
• Log P: 2.0472512
• Molar Refractivity: 107.483 cm^3
• Polarizability: 42.23297 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -3.83
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3