2-[4-(hydroxymethyl)phenyl]-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 528037
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-16-18-8-6-17(7-9-18)14-22(28)26-15-21(19-4-2-1-3-5-19)24-23(26)20-10-12-25(24)13-11-20/h1-9,20-21,23-24,27H,10-16H2/t21-,23-,24-/m1/s1
• InChIKey: PSFKVURVOBMRPD-GMKZXUHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(hydroxymethyl)phenyl]-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (4-{2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4222667
• LogD (pH = 7.4): 1.3350898
• Log P: 2.4210322
• Molar Refractivity: 110.8454 cm^3
• Polarizability: 43.191708 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.31
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4