[(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 441501
• Molecular Formular: C18H16F3N3O2S
• Molecular Mass: 395.3987496
• Monoisotopic Mass: 395.09153243
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2S/c19-18(20,21)12-5-3-11(4-6-12)14-8-24-15(10-27-17(24)22-14)16(26)23-7-1-2-13(23)9-25/h3-6,8,10,13,25H,1-2,7,9H2/t13-/m0/s1
• InChIKey: BRDBADNEHZQKTM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6960402
• LogD (pH = 7.4): 2.6976109
• Log P: 2.697631
• Molar Refractivity: 106.5031 cm^3
• Polarizability: 35.985416 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -5.89
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3