(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 794238
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c23-21-13-24-11-10-20(21)22(27)26-15-18-8-9-19(26)16-25(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,10-11,13,18-19H,4,7-9,12,14-16H2/t18-,19+/m0/s1
• InChIKey: ACAKHKHSKBILGD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.054874644
• LogD (pH = 7.4): 1.7639942
• Log P: 3.0711765
• Molar Refractivity: 104.8294 cm^3
• Polarizability: 39.918213 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.6
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5