2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 536684
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12nc(CC(=O)N3[C@H]4CN(c5nccnc5)C[C@@H](C3)CC4)cn1ccs2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N6OS/c25-17(7-14-11-22-5-6-26-18(22)21-14)24-10-13-1-2-15(24)12-23(9-13)16-8-19-3-4-20-16/h3-6,8,11,13,15H,1-2,7,9-10,12H2/t13-,15+/m0/s1
• InChIKey: DXKIKHQGMRUWFL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.91114616
• LogD (pH = 7.4): 0.9245242
• Log P: 0.9246975
• Molar Refractivity: 110.4333 cm^3
• Polarizability: 37.283005 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3