(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 675912
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H28FN3O/c23-19-6-9-22(10-7-19)27-13-3-12-25-14-18-5-8-21(17-25)26(15-18)16-20-4-1-2-11-24-20/h1-2,4,6-7,9-11,18,21H,3,5,8,12-17H2/t18-,21+/m0/s1
• InChIKey: TTYLNBSBTBAYHM-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32686728
• LogD (pH = 7.4): 1.093219
• Log P: 3.042359
• Molar Refractivity: 105.4271 cm^3
• Polarizability: 41.200188 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -2.12
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7