3-(benzylsulfanyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 439186
• Molecular Formular: C18H26N2O3S2
• Molecular Mass: 382.54064
• Monoisotopic Mass: 382.1384847
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCSCc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCSCc1ccccc1
• InChI: InChI=1S/C18H26N2O3S2/c1-25(22,23)19-11-16-7-8-17(13-19)20(12-16)18(21)9-10-24-14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: IBEOLPNVOJXATQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(benzylsulfanyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1R*,5R*)-6-[3-(benzylthio)propanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2350408
• LogD (pH = 7.4): 1.2350411
• Log P: 1.2350411
• Molar Refractivity: 101.746 cm^3
• Polarizability: 40.56225 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -4.17
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5