1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 553597
• Molecular Formular: C17H23FN2OS
• Molecular Mass: 322.4407232
• Monoisotopic Mass: 322.15151259
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2OS/c1-22-12-17(21)20-10-14-4-7-16(20)11-19(9-14)8-13-2-5-15(18)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QLECXBFMWYBPKG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(methylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09743881
• LogD (pH = 7.4): 1.8131053
• Log P: 2.3150191
• Molar Refractivity: 89.44 cm^3
• Polarizability: 34.577778 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4