(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 571655
• Molecular Formular: C21H23F2N3
• Molecular Mass: 355.4242264
• Monoisotopic Mass: 355.18600419
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1ccncc1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C21H23F2N3/c22-17-9-16(10-18(23)11-17)19-13-26(12-14-1-5-24-6-2-14)20-15-3-7-25(8-4-15)21(19)20/h1-2,5-6,9-11,15,19-21H,3-4,7-8,12-13H2/t19-,20-,21-/m1/s1
• InChIKey: BBXRDOTZJVOGDT-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(4-pyridinylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22905745
• LogD (pH = 7.4): 1.4696237
• Log P: 2.9193525
• Molar Refractivity: 97.9249 cm^3
• Polarizability: 37.5324 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -1.47
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3