(1S,5R)-3-benzyl-6-(ethanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 501237
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O2S/c1-2-21(19,20)18-12-15-8-9-16(18)13-17(11-15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IPICHLVDPFWQJF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(ethanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(ethanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(ethylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98683524
• LogD (pH = 7.4): 0.7845805
• Log P: 1.5627786
• Molar Refractivity: 85.2168 cm^3
• Polarizability: 34.117786 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -2.61
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3