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

• ChemBase ID: 677302
• Molecular Formular: C18H19F2N3S
• Molecular Mass: 347.4253664
• Monoisotopic Mass: 347.12677506
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1nccs1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccs1
• InChI: InChI=1S/C18H19F2N3S/c19-13-7-12(8-14(20)9-13)15-10-23(18-21-3-6-24-18)16-11-1-4-22(5-2-11)17(15)16/h3,6-9,11,15-17H,1-2,4-5,10H2/t15-,16+,17+/m0/s1
• InChIKey: FVURTNCEQVGVRV-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6561216
• LogD (pH = 7.4): 3.2932978
• Log P: 3.6467147
• Molar Refractivity: 90.6494 cm^3
• Polarizability: 34.04837 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -3.25
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2