7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine

• ChemBase ID: 622215
• Molecular Formular: C17H20FN3
• Molecular Mass: 285.3592032
• Monoisotopic Mass: 285.16412588
• SMILES: n1(c(ncc1)c1ccc(cc1)F)CC12N(CCC1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1nccn1CC12CCCN2CCC1
• InChI: InChI=1S/C17H20FN3/c18-15-5-3-14(4-6-15)16-19-9-12-20(16)13-17-7-1-10-21(17)11-2-8-17/h3-6,9,12H,1-2,7-8,10-11,13H2
• InChIKey: KQQMYADZRMIBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine
• IUPAC Traditional name: 7a-{[2-(4-fluorophenyl)imidazol-1-yl]methyl}-hexahydropyrrolizine
• Synonyms: 7a-{[2-(4-fluorophenyl)-1H-imidazol-1-yl]methyl}hexahydro-1H-pyrrolizine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -2.67

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.83279634
• LogD (pH = 7.4): 0.20063995
• Log P: 3.0596993
• Molar Refractivity: 91.8884 cm^3
• Polarizability: 31.774729 Å^3
• Polar Surface Area: 21.06 Å^2