(1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 445622
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1)ccs2)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)5-6-22-14-4-3-13(16(22)23)9-21(10-14)17(24)15-11-20-7-8-25-18(20)19-15/h5,7-8,11,13-14H,3-4,6,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: OTZSLFWRDSTNJX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5959774
• LogD (pH = 7.4): 1.5960089
• Log P: 1.5960094
• Molar Refractivity: 108.6751 cm^3
• Polarizability: 36.47 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.01