2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase ID: 354221
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1(c2nccs2)c(CN2CC3N(CC2)CCC3)ccc1
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C15H20N4S/c1-3-13-11-17(8-9-18(13)6-1)12-14-4-2-7-19(14)15-16-5-10-20-15/h2,4-5,7,10,13H,1,3,6,8-9,11-12H2
• InChIKey: SRMTZFSLNIINNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}pyrrol-1-yl)-1,3-thiazole
• Synonyms: 2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95759994
• LogD (pH = 7.4): 0.24764924
• Log P: 2.4518893
• Molar Refractivity: 92.1736 cm^3
• Polarizability: 31.738438 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -0.83
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3