6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]imidazo[2,1-b][1,3]thiazole

• ChemBase ID: 456497
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H14N4OS/c17-11(9-7-15-3-4-18-12(15)14-9)16-2-1-8-5-13-6-10(8)16/h3-4,7-8,10,13H,1-2,5-6H2/t8-,10+/m0/s1
• InChIKey: SFTLLXWLHNXIIS-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]imidazo[2,1-b][1,3]thiazole
• Synonyms: 6-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.167368
• LogD (pH = 7.4): -2.7815864
• Log P: 0.06668262
• Molar Refractivity: 79.988 cm^3
• Polarizability: 25.986532 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -1.52
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1