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

• ChemBase ID: 662136
• Molecular Formular: C15H22N4O3S2
• Molecular Mass: 370.49018
• Monoisotopic Mass: 370.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3n4c(=NCC4)sc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C15H22N4O3S2/c1-24(21,22)17-7-11-2-3-12(9-17)19(8-11)14(20)6-13-10-23-15-16-4-5-18(13)15/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: MNYMCWWCDUETCJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9026474
• LogD (pH = 7.4): -1.2880685
• Log P: -1.270226
• Molar Refractivity: 94.4248 cm^3
• Polarizability: 36.760353 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.05
• LOG S: -3.25
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2