(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 347893
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Nc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Nc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-17(14(2)27-23-13)12-24-9-15-7-8-16(11-24)25(10-15)20(26)22-19-6-4-3-5-18(19)21/h3-6,15-16H,7-12H2,1-2H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: LOYYALYVTGZDDV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037060164
• LogD (pH = 7.4): 1.7655671
• Log P: 2.3046205
• Molar Refractivity: 103.2748 cm^3
• Polarizability: 38.101368 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.48
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3