(1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 597157
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C14H16N4O2S/c1-8-6-17-11(7-21-14(17)16-8)13(20)18-9-2-3-10(18)5-15-12(19)4-9/h6-7,9-10H,2-5H2,1H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: QLBKAQJBGMMZAG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38391602
• LogD (pH = 7.4): -0.37200356
• Log P: -0.3718494
• Molar Refractivity: 89.2685 cm^3
• Polarizability: 29.330036 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.8
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 1