2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}benzonitrile

• ChemBase ID: 548834
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c22-12-19-8-4-5-9-21(19)27(25,26)24-15-18-10-11-20(24)16-23(14-18)13-17-6-2-1-3-7-17/h1-9,18,20H,10-11,13-16H2/t18-,20+/m0/s1
• InChIKey: PBSFKFXTBTYNOL-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-ylsulfonyl]benzonitrile
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9420061
• LogD (pH = 7.4): 2.6148295
• Log P: 3.0244038
• Molar Refractivity: 106.215 cm^3
• Polarizability: 41.824837 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -4.2
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3