(1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 781132
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H]2CN(Cc3cc(no3)c3ccccc3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-3-7-19(8-4-1)15-27-16-20-11-12-22(27)17-26(14-20)18-23-13-24(25-28-23)21-9-5-2-6-10-21/h1-10,13,20,22H,11-12,14-18H2/t20-,22+/m0/s1
• InChIKey: WNESJFTUNVNUQU-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-benzyl-3-[(3-phenylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7797014
• LogD (pH = 7.4): 2.8358722
• Log P: 4.373944
• Molar Refractivity: 113.1685 cm^3
• Polarizability: 45.101463 Å^3
• Polar Surface Area: 32.51 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: 3.03
• LOG S: -3.5
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5