1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine

• ChemBase ID: 691108
• Molecular Formular: C22H22FN3OS
• Molecular Mass: 395.4929832
• Monoisotopic Mass: 395.14676156
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C22H22FN3OS/c1-3-10-22(11-4-2)12-7-13-26(22)20(27)19-15-28-21-24-18(14-25(19)21)16-8-5-6-9-17(16)23/h3-6,8-9,14-15H,1-2,7,10-13H2
• InChIKey: WJCGUKZDSOXZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine
• IUPAC Traditional name: 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine
• Synonyms: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.614948
• LogD (pH = 7.4): 4.616162
• Log P: 4.616177
• Molar Refractivity: 122.1785 cm^3
• Polarizability: 42.622215 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.73
• LOG S: -5.6
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 6