(1S,4S)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 345351
• Molecular Formular: C24H20N4O3S
• Molecular Mass: 444.5056
• Monoisotopic Mass: 444.12561152
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1cn2c(n1)scc2)c1ccccc1
• InChI: InChI=1S/C24H20N4O3S/c1-31-21-8-7-16(15-5-3-2-4-6-15)11-19(21)28-17-12-20(23(28)30)27(13-17)22(29)18-14-26-9-10-32-24(26)25-18/h2-11,14,17,20H,12-13H2,1H3/t17-,20-/m0/s1
• InChIKey: DWVCNDPOYAGQQO-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7316008
• LogD (pH = 7.4): 2.7316315
• Log P: 2.731632
• Molar Refractivity: 131.4323 cm^3
• Polarizability: 46.815685 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -5.44
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3