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

• ChemBase ID: 418925
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-21-16-7-4-13(5-8-16)9-17-10-14-3-6-15(12-17)18(11-14)22(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UXARIBFQSIKZGO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methanesulfonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-methanesulfonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3889695
• LogD (pH = 7.4): 0.34371036
• Log P: 0.8961102
• Molar Refractivity: 86.8076 cm^3
• Polarizability: 34.80239 Å^3
• Polar Surface Area: 49.85 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: 1.92
• LOG S: -2.2
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3