3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase ID: 547700
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-22(20,21)19-11-15-5-6-16(12-19)18(10-15)9-14-4-2-3-13(7-14)8-17/h2-4,7,15-16H,5-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: AGADIBNFDLETJV-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• Synonyms: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92111343
• LogD (pH = 7.4): 0.6407537
• Log P: 0.90987766
• Molar Refractivity: 86.066 cm^3
• Polarizability: 34.112846 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -2.02
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2