(3aR,7aS)-2-[6-(4-fluorophenyl)pyridazin-3-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 592159
• Molecular Formular: C18H18FN3
• Molecular Mass: 295.3540232
• Monoisotopic Mass: 295.14847581
• SMILES: N1(c2nnc(c3ccc(cc3)F)cc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H18FN3/c19-16-7-5-13(6-8-16)17-9-10-18(21-20-17)22-11-14-3-1-2-4-15(14)12-22/h1-2,5-10,14-15H,3-4,11-12H2/t14-,15+
• InChIKey: QAXCLYSKSCXZKN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[6-(4-fluorophenyl)pyridazin-3-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[6-(4-fluorophenyl)pyridazin-3-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[6-(4-fluorophenyl)-3-pyridazinyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.847304
• LogD (pH = 7.4): 3.853239
• Log P: 3.8533154
• Molar Refractivity: 88.4877 cm^3
• Polarizability: 33.31822 Å^3
• Polar Surface Area: 29.02 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: 3.41
• LOG S: -4.27
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2