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

• ChemBase ID: 709193
• Molecular Formular: C18H23F3N2
• Molecular Mass: 324.3838296
• Monoisotopic Mass: 324.18133341
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCF)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: FCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F3N2/c19-4-1-5-23-11-16(13-8-14(20)10-15(21)9-13)18-17(23)12-2-6-22(18)7-3-12/h8-10,12,16-18H,1-7,11H2/t16-,17+,18+/m0/s1
• InChIKey: VMAYTHVXNZTCCI-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5602518
• LogD (pH = 7.4): 1.0848875
• Log P: 2.6735013
• Molar Refractivity: 84.9348 cm^3
• Polarizability: 32.26883 Å^3
• Polar Surface Area: 6.48 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: 2.97
• LOG S: -3.09
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4