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

• ChemBase ID: 711473
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(F)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H20FN3O2/c21-16-5-3-4-14(10-16)19(25)23-11-15-7-8-18(13-23)24(20(15)26)12-17-6-1-2-9-22-17/h1-6,9-10,15,18H,7-8,11-13H2/t15-,18+/m0/s1
• InChIKey: SXSQCZNYQGZDNS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-fluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3-fluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-fluorobenzoyl)-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): 1.7422097
• LogD (pH = 7.4): 1.7596551
• Log P: 1.7598825
• Molar Refractivity: 94.6244 cm^3
• Polarizability: 36.023754 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: 0.61
• LOG S: -1.0
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3