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

• ChemBase ID: 623888
• Molecular Formular: C22H24F2N2
• Molecular Mass: 354.4361664
• Monoisotopic Mass: 354.19075522
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1ccccc1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2/c23-18-10-17(11-19(24)12-18)20-14-26(13-15-4-2-1-3-5-15)21-16-6-8-25(9-7-16)22(20)21/h1-5,10-12,16,20-22H,6-9,13-14H2/t20-,21-,22-/m1/s1
• InChIKey: KGWLBAONWULAES-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.421917 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7679275
• LogD (pH = 7.4): 2.2358391
• Log P: 4.137025
• Molar Refractivity: 100.0818 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.82
• LOG S: -4.04