4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide

• ChemBase ID: 595326
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c23-22(26)20-9-6-18(7-10-20)14-25-15-19-8-11-21(25)16-24(13-19)12-17-4-2-1-3-5-17/h1-7,9-10,19,21H,8,11-16H2,(H2,23,26)/t19-,21+/m0/s1
• InChIKey: AEYHLZKLOFPLBK-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• Synonyms: 4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29175287
• LogD (pH = 7.4): 1.8001006
• Log P: 2.9069617
• Molar Refractivity: 106.1632 cm^3
• Polarizability: 40.94363 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.53
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5