(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 611094
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H22FN5O/c1-12-17(22-11-21-12)10-23-7-13-2-3-14(9-23)24(8-13)18(25)15-4-5-20-6-16(15)19/h4-6,11,13-14H,2-3,7-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: GQPPSSIQUZIYBO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6373907
• LogD (pH = 7.4): -0.006925053
• Log P: 0.27084786
• Molar Refractivity: 92.8972 cm^3
• Polarizability: 34.93584 Å^3
• Polar Surface Area: 65.12 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: -0.93
• LOG S: -2.22
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3