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

• ChemBase ID: 623595
• 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(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(20-12-23-28-21(20)17-4-2-1-3-5-17)25-14-16-6-7-19(25)15-24(13-16)18-8-10-27-11-9-18/h1-5,12,16,18-19H,6-11,13-15H2/t16-,19+/m0/s1
• InChIKey: RXBVJLBDQZXISK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(oxan-4-yl)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(oxan-4-yl)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-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): -1.6408945
• LogD (pH = 7.4): -0.06844436
• Log P: 1.581402
• Molar Refractivity: 107.7325 cm^3
• Polarizability: 42.23763 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: 2.46
• LOG S: -4.08
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3