5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-6-chloroimidazo[2,1-b][1,3]thiazole

• ChemBase ID: 430126
• Molecular Formular: C12H15ClN4O2S2
• Molecular Mass: 346.8561
• Monoisotopic Mass: 346.03249542
• SMILES: c1(S(=O)(=O)N2C[C@@H]3[C@H](C2)CCN3C)n2c(nc1Cl)scc2
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C12H15ClN4O2S2/c1-15-3-2-8-6-16(7-9(8)15)21(18,19)11-10(13)14-12-17(11)4-5-20-12/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9+/m0/s1
• InChIKey: ASIBTAXNCFNACM-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-6-chloroimidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]-6-chloroimidazo[2,1-b][1,3]thiazole
• Synonyms: 6-chloro-5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]sulfonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2083634
• LogD (pH = 7.4): 0.4071027
• Log P: 0.73278356
• Molar Refractivity: 93.8536 cm^3
• Polarizability: 32.35678 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -2.89
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 1