4-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenol

• ChemBase ID: 733530
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-19-8-6-16(7-9-19)14-24-15-20(17-4-2-1-3-5-17)22-21(24)18-10-12-23(22)13-11-18/h1-9,18,20-22,25H,10-15H2/t20-,21+,22+/m0/s1
• InChIKey: CWUMBCLYCFCJCA-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• IUPAC Traditional name: 4-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenol
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3150923
• LogD (pH = 7.4): 0.851793
• Log P: 2.5519207
• Molar Refractivity: 101.6299 cm^3
• Polarizability: 39.7688 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