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

• ChemBase ID: 449848
• Molecular Formular: C18H22F2N2O2S
• Molecular Mass: 368.4412864
• Monoisotopic Mass: 368.13700539
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C1CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H22F2N2O2S/c19-13-7-12(8-14(20)9-13)16-10-22(25(23,24)15-1-2-15)17-11-3-5-21(6-4-11)18(16)17/h7-9,11,15-18H,1-6,10H2/t16-,17+,18+/m0/s1
• InChIKey: LHJGUBAKPFROJS-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67851406
• LogD (pH = 7.4): 1.8251774
• Log P: 1.9044279
• Molar Refractivity: 90.8002 cm^3
• Polarizability: 35.766087 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: 2.81
• LOG S: -3.28
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2