(1S,5R)-6-(4-ethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 536474
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H24N2O2S/c1-3-13-5-8-16(9-6-13)21(19,20)18-11-14-4-7-15(18)12-17(2)10-14/h5-6,8-9,14-15H,3-4,7,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BEQYDWHHKSJDNH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-ethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-ethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(4-ethylphenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34230804
• LogD (pH = 7.4): 2.0067146
• Log P: 2.4018245
• Molar Refractivity: 85.523 cm^3
• Polarizability: 34.00446 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2