(1S,5R)-3-(2,4-difluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 661894
• Molecular Formular: C20H19F2N3O2
• Molecular Mass: 371.3805664
• Monoisotopic Mass: 371.1445333
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H19F2N3O2/c21-14-5-7-17(18(22)9-14)20(27)24-10-13-4-6-16(12-24)25(19(13)26)11-15-3-1-2-8-23-15/h1-3,5,7-9,13,16H,4,6,10-12H2/t13-,16+/m0/s1
• InChIKey: BBSDEYLTQTWHEL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,4-difluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,4-difluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,4-difluorobenzoyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8849117
• LogD (pH = 7.4): 1.9023571
• Log P: 1.9025844
• Molar Refractivity: 94.8408 cm^3
• Polarizability: 35.758354 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.25
• LOG S: -2.13
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3