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

• ChemBase ID: 439674
• Molecular Formular: C22H22F2N2O
• Molecular Mass: 368.4196864
• Monoisotopic Mass: 368.17001977
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1ccccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H22F2N2O/c23-17-10-16(11-18(24)12-17)19-13-26(22(27)15-4-2-1-3-5-15)20-14-6-8-25(9-7-14)21(19)20/h1-5,10-12,14,19-21H,6-9,13H2/t19-,20-,21-/m1/s1
• InChIKey: JOIOMAGBABTOQQ-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.902678
• LogD (pH = 7.4): 3.3221931
• Log P: 3.4936204
• Molar Refractivity: 100.4109 cm^3
• Polarizability: 37.99216 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: 3.11
• LOG S: -4.54
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2