(1S,5R)-3-benzyl-6-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 345637
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1csc2=NCCn12)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c25-19(18-14-26-20-21-8-9-23(18)20)24-12-16-6-7-17(24)13-22(11-16)10-15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t16-,17+/m0/s1
• InChIKey: IVQGWNKVIIACJY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1115326
• LogD (pH = 7.4): 0.63996404
• Log P: 1.7996796
• Molar Refractivity: 106.616 cm^3
• Polarizability: 40.640434 Å^3
• Polar Surface Area: 39.15 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: 1.22
• LOG S: -2.93
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3