6-(3-fluoro-4-methoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase ID: 589922
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: n12c(C(=O)N3CC4N(CC3)CCC4)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H21FN4O2S/c1-27-18-5-4-13(9-15(18)21)16-11-25-17(12-28-20(25)22-16)19(26)24-8-7-23-6-2-3-14(23)10-24/h4-5,9,11-12,14H,2-3,6-8,10H2,1H3
• InChIKey: QNLRIHKUVWFGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluoro-4-methoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-(3-fluoro-4-methoxyphenyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• Synonyms: 2-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.479816
• LogD (pH = 7.4): 1.2826866
• Log P: 2.3420348
• Molar Refractivity: 116.9668 cm^3
• Polarizability: 40.924736 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.68
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2