(1R,5R)-6-[3-(4-fluorophenoxy)propyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 748227
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-24(21,22)20-12-14-3-6-16(13-20)19(11-14)9-2-10-23-17-7-4-15(18)5-8-17/h4-5,7-8,14,16H,2-3,6,9-13H2,1H3/t14-,16-/m1/s1
• InChIKey: LRMXVGXMBHJOIG-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2253231
• LogD (pH = 7.4): 0.52988285
• Log P: 1.1760197
• Molar Refractivity: 91.3658 cm^3
• Polarizability: 36.344822 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.27
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5