2-phenoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 709504
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-21(16-27-19-9-5-2-6-10-19)25-15-20(17-7-3-1-4-8-17)23-22(25)18-11-13-24(23)14-12-18/h1-10,18,20,22-23H,11-16H2/t20-,22+,23+/m0/s1
• InChIKey: DBQHDZLKDAGVNL-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(phenoxyacetyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.532038
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14092086
• LogD (pH = 7.4): 1.9118747
• Log P: 2.8709457
• Molar Refractivity: 105.2697 cm^3
• Polarizability: 41.41421 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -4.91
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4