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

• ChemBase ID: 326115
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C21H22N4O2S/c1-2-13-3-5-14(6-4-13)17-11-24-18(12-28-21(24)23-17)20(27)25-15-7-8-16(25)10-22-19(26)9-15/h3-6,11-12,15-16H,2,7-10H2,1H3,(H,22,26)/t15-,16+/m1/s1
• InChIKey: KCKFOJVECHLSRJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.486248
• LogD (pH = 7.4): 2.4878259
• Log P: 2.4878461
• Molar Refractivity: 119.0834 cm^3
• Polarizability: 42.012844 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.76
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3