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

• ChemBase ID: 526985
• Molecular Formular: C19H20F2N4
• Molecular Mass: 342.3857064
• Monoisotopic Mass: 342.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1nccnc1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnccn1
• InChI: InChI=1S/C19H20F2N4/c20-15-3-1-2-13(17(15)21)14-11-25(16-10-22-6-7-23-16)18-12-4-8-24(9-5-12)19(14)18/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11H2/t14-,18+,19+/m0/s1
• InChIKey: NVUJAKRKFBBQGA-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-pyrazin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39471498
• LogD (pH = 7.4): 2.062316
• Log P: 2.4627845
• Molar Refractivity: 91.9674 cm^3
• Polarizability: 34.453598 Å^3
• Polar Surface Area: 32.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.05
• Polar Surface Area: 32.26 Å^2