(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 851522
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5/c1-14-4-3-5-17(22-14)10-24-9-16-6-7-18(24)11-23(8-16)12-19-15(2)20-13-21-19/h3-5,13,16,18H,6-12H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: BPPREEKYCXEARJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(6-methyl-2-pyridinyl)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): -2.286908
• LogD (pH = 7.4): 0.24916318
• Log P: 0.98439234
• Molar Refractivity: 96.421 cm^3
• Polarizability: 37.541714 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: 0.2
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4