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

• ChemBase ID: 567239
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c22-17-5-8-19(9-6-17)27-12-11-24-13-16-4-7-18(24)15-25(14-16)21(26)20-3-1-2-10-23-20/h1-3,5-6,8-10,16,18H,4,7,11-15H2/t16-,18-/m1/s1
• InChIKey: NGBBODAOWGCENQ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37475315
• LogD (pH = 7.4): 2.1035585
• Log P: 2.6433735
• Molar Refractivity: 101.041 cm^3
• Polarizability: 38.84841 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.78
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5