N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 512471
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)NCc1ccccc1
• InChI: InChI=1S/C23H28FN3O/c24-21-9-6-19(7-10-21)13-26-14-20-8-11-22(16-26)27(15-20)17-23(28)25-12-18-4-2-1-3-5-18/h1-7,9-10,20,22H,8,11-17H2,(H,25,28)/t20-,22+/m0/s1
• InChIKey: AUJQODUOBISWBH-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N-benzyl-2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1990544
• LogD (pH = 7.4): 1.9762094
• Log P: 3.0937402
• Molar Refractivity: 110.1047 cm^3
• Polarizability: 42.628498 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.73
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6