1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 863846
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c12nc(CC(=O)N3[C@@H]4CC[C@H]3CNCC4)cn1ccs2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H18N4OS/c19-13(7-10-9-17-5-6-20-14(17)16-10)18-11-1-2-12(18)8-15-4-3-11/h5-6,9,11-12,15H,1-4,7-8H2/t11-,12+/m1/s1
• InChIKey: UMTQULKIEDVRNS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: (1S*,6R*)-9-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4342706
• LogD (pH = 7.4): -0.82359815
• Log P: 0.50662184
• Molar Refractivity: 88.5658 cm^3
• Polarizability: 29.848166 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.58
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2