(2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 362697
• Molecular Formular: C18H17FN4O3S
• Molecular Mass: 388.4159832
• Monoisotopic Mass: 388.10053964
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H17FN4O3S/c1-26-15-5-4-10(7-11(15)19)12-8-23-14(9-27-18(23)21-12)17(25)22-6-2-3-13(22)16(20)24/h4-5,7-9,13H,2-3,6H2,1H3,(H2,20,24)/t13-/m0/s1
• InChIKey: AFNUZHMBLMZQPB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3165768
• LogD (pH = 7.4): 1.3181254
• Log P: 1.3181452
• Molar Refractivity: 108.8986 cm^3
• Polarizability: 37.717796 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -4.15
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3