(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 598184
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c2n(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H23FN4O/c23-18-7-4-16(5-8-18)12-25-13-17-6-9-19(15-25)26(14-17)22(28)20-11-24-27-10-2-1-3-21(20)27/h1-5,7-8,10-11,17,19H,6,9,12-15H2/t17-,19+/m0/s1
• InChIKey: WRNNLKZNMJLTGW-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9019028
• LogD (pH = 7.4): 2.6079247
• Log P: 3.0855563
• Molar Refractivity: 117.5502 cm^3
• Polarizability: 40.832596 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.79
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3