1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 757970
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H30N2O2/c1-18(27)22-8-3-20(4-9-22)15-26-16-21-5-10-23(26)17-25(14-21)13-19-6-11-24(28-2)12-7-19/h3-4,6-9,11-12,21,23H,5,10,13-17H2,1-2H3/t21-,23+/m0/s1
• InChIKey: KNBATKHYZOMWAL-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39225784
• LogD (pH = 7.4): 2.1478581
• Log P: 3.4562976
• Molar Refractivity: 113.9508 cm^3
• Polarizability: 44.364697 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6