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

• ChemBase ID: 820065
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-19-8-4-5-16(13-19)14-24-15-20(17-6-2-1-3-7-17)22-21(24)18-9-11-23(22)12-10-18/h1-8,13,18,20-22,25H,9-12,14-15H2/t20-,21-,22-/m1/s1
• InChIKey: CWICTXXXEWJNDV-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.209738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26346716
• LogD (pH = 7.4): 1.0390661
• Log P: 2.5810847
• Molar Refractivity: 101.6299 cm^3
• Polarizability: 39.76883 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.56
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3