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

• ChemBase ID: 788515
• Molecular Formular: C17H22F2N2O2S
• Molecular Mass: 356.4305864
• Monoisotopic Mass: 356.13700539
• SMILES: N1(S(=O)(=O)CC)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCS(=O)(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H22F2N2O2S/c1-2-24(22,23)21-10-15(12-7-13(18)9-14(19)8-12)17-16(21)11-3-5-20(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1
• InChIKey: BRAROPMCIYHKFO-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40246135
• LogD (pH = 7.4): 1.5615001
• Log P: 1.6434821
• Molar Refractivity: 88.2138 cm^3
• Polarizability: 34.64982 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -3.34
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2