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

• ChemBase ID: 707201
• Molecular Formular: C22H22F2N2O
• Molecular Mass: 368.4196864
• Monoisotopic Mass: 368.17001977
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1ccccc1
• InChI: InChI=1S/C22H22F2N2O/c23-18-8-4-7-16(19(18)24)17-13-26(22(27)15-5-2-1-3-6-15)20-14-9-11-25(12-10-14)21(17)20/h1-8,14,17,20-21H,9-13H2/t17-,20-,21-/m1/s1
• InChIKey: XGAVNGRZAWEZRZ-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-benzoyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-benzoyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-benzoyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9295965
• LogD (pH = 7.4): 3.3311188
• Log P: 3.4936204
• Molar Refractivity: 100.4109 cm^3
• Polarizability: 37.98992 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: 2.98
• LOG S: -4.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2