(1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 640310
• Molecular Formular: C20H19F2N3O2
• Molecular Mass: 371.3805664
• Monoisotopic Mass: 371.1445333
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H19F2N3O2/c21-14-5-7-16(17(22)9-14)19(26)25-11-13-4-6-15(25)12-24(10-13)20(27)18-3-1-2-8-23-18/h1-3,5,7-9,13,15H,4,6,10-12H2/t13-,15+/m0/s1
• InChIKey: DNPZUXGMHGNFSQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,4-difluorobenzoyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.223079
• LogD (pH = 7.4): 2.2230942
• Log P: 2.2230945
• Molar Refractivity: 95.6469 cm^3
• Polarizability: 35.56143 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.25
• LOG S: -3.43
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2