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

• ChemBase ID: 512879
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-14-15-28-21-8-6-18(7-9-21)16-26-17-22(19-4-2-1-3-5-19)24-23(26)20-10-12-25(24)13-11-20/h1-9,20,22-24,27H,10-17H2/t22-,23-,24-/m1/s1
• InChIKey: JUPKOVHJNNQXFH-WXFUMESZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.861251
• LogD (pH = 7.4): 0.2478357
• Log P: 3.0038476
• Molar Refractivity: 112.4045 cm^3
• Polarizability: 44.122883 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.19
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6