(1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 440497
• Molecular Formular: C18H19F3N4
• Molecular Mass: 348.3654696
• Monoisotopic Mass: 348.15618129
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c(c(c(cc3)F)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H19F3N4/c19-15-4-2-13(17(20)18(15)21)10-24-8-12-1-3-14(24)11-25(9-12)16-7-22-5-6-23-16/h2,4-7,12,14H,1,3,8-11H2/t12-,14-/m1/s1
• InChIKey: QZBQXXMIHPUCHO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(pyrazin-2-yl)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(2-pyrazinyl)-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8256783
• LogD (pH = 7.4): 2.460138
• Log P: 2.810187
• Molar Refractivity: 89.6196 cm^3
• Polarizability: 33.149567 Å^3
• Polar Surface Area: 32.26 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: 2.52
• LOG S: -2.88
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3