2-methoxy-5-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenol

• ChemBase ID: 478001
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-21-8-7-16(13-20(21)26)14-25-15-19(17-5-3-2-4-6-17)23-22(25)18-9-11-24(23)12-10-18/h2-8,13,18-19,22-23,26H,9-12,14-15H2,1H3/t19-,22-,23-/m1/s1
• InChIKey: BUUGMSVBZNWXBS-UEVCKROQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• IUPAC Traditional name: 2-methoxy-5-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• Synonyms: 2-methoxy-5-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.164999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35042185
• LogD (pH = 7.4): 1.0721434
• Log P: 2.807322
• Molar Refractivity: 108.0931 cm^3
• Polarizability: 42.263584 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.1
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4