(2R,3R,6R)-5-benzoyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 456857
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-27-19-9-7-16(8-10-19)20-15-25(23(26)18-5-3-2-4-6-18)21-17-11-13-24(14-12-17)22(20)21/h2-10,17,20-22H,11-15H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: IVBVLZXDDYSCSU-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-benzoyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-benzoyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-benzoyl-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45953622
• LogD (pH = 7.4): 2.2328968
• Log P: 3.0505455
• Molar Refractivity: 106.4413 cm^3
• Polarizability: 41.190693 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3