(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 444991
• Molecular Formular: C25H24N4O2S
• Molecular Mass: 444.54866
• Monoisotopic Mass: 444.16199703
• SMILES: N1(C(=O)[C@H]2N(Cc3n4c(nc3C)scc4)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1c(C)nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c1-16-22(28-10-11-32-25(28)26-16)15-27-14-19-13-21(27)24(30)29(19)20-12-18(8-9-23(20)31-2)17-6-4-3-5-7-17/h3-12,19,21H,13-15H2,1-2H3/t19-,21-/m0/s1
• InChIKey: AFUWYEDUSXNFBI-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.343235
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.747264
• LogD (pH = 7.4): 3.0353405
• Log P: 3.0405574
• Molar Refractivity: 135.9442 cm^3
• Polarizability: 49.10016 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -5.09
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4