1-[(1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 621564
• Molecular Formular: C16H21FN2O3S
• Molecular Mass: 340.4129432
• Monoisotopic Mass: 340.12569176
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H21FN2O3S/c1-12(20)18-8-14-4-7-16(10-18)19(9-14)23(21,22)11-13-2-5-15(17)6-3-13/h2-3,5-6,14,16H,4,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: HQSNUXCNFXZACD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[(4-fluorophenyl)methanesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(4-fluorobenzyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5755668
• LogD (pH = 7.4): 0.57556695
• Log P: 0.57556695
• Molar Refractivity: 84.9558 cm^3
• Polarizability: 33.542442 Å^3
• Polar Surface Area: 57.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.19
• Polar Surface Area: 57.69 Å^2