(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 857091
• Molecular Formular: C16H20F2N2O2S
• Molecular Mass: 342.4040064
• Monoisotopic Mass: 342.12135533
• SMILES: N1(S(=O)(=O)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20F2N2O2S/c1-23(21,22)20-9-14(11-6-12(17)8-13(18)7-11)16-15(20)10-2-4-19(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
• InChIKey: HEEBPKBVDBGUKB-ARFHVFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(methylsulfonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.124821536
• LogD (pH = 7.4): 1.0490897
• Log P: 1.1344849
• Molar Refractivity: 83.3414 cm^3
• Polarizability: 32.824673 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -2.78
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1