(2R,3R,6R)-5-(2-fluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 379410
• Molecular Formular: C22H22F2N2O
• Molecular Mass: 368.4196864
• Monoisotopic Mass: 368.17001977
• SMILES: N1(C(=O)c2c(F)cccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H22F2N2O/c23-16-7-5-14(6-8-16)18-13-26(22(27)17-3-1-2-4-19(17)24)20-15-9-11-25(12-10-15)21(18)20/h1-8,15,18,20-21H,9-13H2/t18-,20+,21+/m0/s1
• InChIKey: VIGRPQAYEDLDLW-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.143001
• LogD (pH = 7.4): 2.8894322
• Log P: 3.4936204
• Molar Refractivity: 100.4109 cm^3
• Polarizability: 37.994286 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: 2.65
• LOG S: -4.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2