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

• ChemBase ID: 741551
• 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)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H21F3N2O/c23-17-6-2-1-4-15(17)22(28)27-12-16(14-5-3-7-18(24)19(14)25)21-20(27)13-8-10-26(21)11-9-13/h1-7,13,16,20-21H,8-12H2/t16-,20+,21+/m0/s1
• InChIKey: YYCNTNWWLXCIHD-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-fluorobenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-fluorobenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-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): 2.1962373
• LogD (pH = 7.4): 3.5101907
• Log P: 3.6363225
• Molar Refractivity: 100.6273 cm^3
• Polarizability: 37.714798 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: 2.61
• LOG S: -4.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2