(2R,3S,6R)-5-benzoyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 703263
• Molecular Formular: C22H24N2O
• Molecular Mass: 332.43876
• Monoisotopic Mass: 332.1888634
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O/c25-22(18-9-5-2-6-10-18)24-15-19(16-7-3-1-4-8-16)21-20(24)17-11-13-23(21)14-12-17/h1-10,17,19-21H,11-15H2/t19-,20-,21-/m1/s1
• InChIKey: FQSOQPSGTLIMBD-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-benzoyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-benzoyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-benzoyl-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49261346
• LogD (pH = 7.4): 2.264499
• Log P: 3.2082167
• Molar Refractivity: 99.9781 cm^3
• Polarizability: 38.690224 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.97
• LOG S: -4.16
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2