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

• ChemBase ID: 629923
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(F)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H24FN3O2/c23-18-5-3-4-16(12-18)7-10-21(27)25-13-17-8-9-20(15-25)26(22(17)28)14-19-6-1-2-11-24-19/h1-6,11-12,17,20H,7-10,13-15H2/t17-,20+/m0/s1
• InChIKey: RASBNSMCWKKKLZ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -2.33
• Polar Surface Area: 53.51 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1669436
• LogD (pH = 7.4): 2.184389
• Log P: 2.1846166
• Molar Refractivity: 103.2768 cm^3
• Polarizability: 39.90624 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5