(3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 541519
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1n2c(nc1C)scc2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1c(C)nc2n1ccs2)C(=O)O
• InChI: InChI=1S/C16H20N4O3S/c1-3-19-9-16(14(22)23)8-18(6-11(16)13(19)21)7-12-10(2)17-15-20(12)4-5-24-15/h4-5,11H,3,6-9H2,1-2H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: IGLUQMUAKBZDIH-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-ethyl-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9475622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9924586
• LogD (pH = 7.4): -3.002807
• Log P: -2.9863403
• Molar Refractivity: 100.6155 cm^3
• Polarizability: 34.043854 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.69
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4