4-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]thiophen-2-yl}-2-methyl-1,3-thiazole

• ChemBase ID: 757783
• Molecular Formular: C14H17N3O2S3
• Molecular Mass: 355.49868
• Monoisotopic Mass: 355.0482898
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1sc(c2nc(sc2)C)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc(s1)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H17N3O2S3/c1-9-16-11(8-20-9)13-2-3-14(21-13)22(18,19)17-5-4-10-6-15-7-12(10)17/h2-3,8,10,12,15H,4-7H2,1H3/t10-,12+/m0/s1
• InChIKey: MXWXFMPDERNNLL-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]thiophen-2-yl}-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonyl]thiophen-2-yl}-2-methyl-1,3-thiazole
• Synonyms: (3aS,6aS)-1-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8408713
• LogD (pH = 7.4): -1.0825337
• Log P: 1.374295
• Molar Refractivity: 86.4482 cm^3
• Polarizability: 35.944626 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2