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

• ChemBase ID: 590702
• Molecular Formular: C22H21F3N2O
• Molecular Mass: 386.4101496
• Monoisotopic Mass: 386.16059796
• SMILES: N1(C(=O)c2c(F)cccc2)[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)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H21F3N2O/c23-15-9-14(10-16(24)11-15)18-12-27(22(28)17-3-1-2-4-19(17)25)20-13-5-7-26(8-6-13)21(18)20/h1-4,9-11,13,18,20-21H,5-8,12H2/t18-,20+,21+/m0/s1
• InChIKey: LSUNREKYLDALJE-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1696799
• LogD (pH = 7.4): 3.5030236
• Log P: 3.6363225
• Molar Refractivity: 100.6273 cm^3
• Polarizability: 37.716984 Å^3
• Polar Surface Area: 23.55 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: 2.74
• LOG S: -4.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2