(3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 705894
• Molecular Formular: C16H14FN3O2S
• Molecular Mass: 331.3646632
• Monoisotopic Mass: 331.07907592
• SMILES: n12c(C(=O)N3C[C@@H](CC3)O)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O2S/c17-11-3-1-10(2-4-11)13-8-20-14(9-23-16(20)18-13)15(22)19-6-5-12(21)7-19/h1-4,8-9,12,21H,5-7H2/t12-/m1/s1
• InChIKey: IYNYRHAHNCZJDY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4435171
• LogD (pH = 7.4): 1.4451015
• Log P: 1.4451218
• Molar Refractivity: 96.1012 cm^3
• Polarizability: 32.72432 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -4.72
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2