(1R,5R)-6-benzyl-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 440407
• Molecular Formular: C21H24FN3O
• Molecular Mass: 353.4331632
• Monoisotopic Mass: 353.19034062
• SMILES: N1(C(=O)Nc2cc(F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24FN3O/c22-18-7-4-8-19(11-18)23-21(26)25-14-17-9-10-20(15-25)24(13-17)12-16-5-2-1-3-6-16/h1-8,11,17,20H,9-10,12-15H2,(H,23,26)/t17-,20-/m1/s1
• InChIKey: PLKRPMYARWUYCD-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-benzyl-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-benzyl-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.865987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7083309
• LogD (pH = 7.4): 2.4539118
• Log P: 3.6091435
• Molar Refractivity: 102.0916 cm^3
• Polarizability: 38.544163 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.75
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3