(3aS,6aS)-2-acetyl-5-[benzyl(methyl)sulfamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 358637
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C(=O)C)C(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)N(Cc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-13(21)19-9-15-10-20(12-17(15,11-19)16(22)23)26(24,25)18(2)8-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: KJCSVPAHTQMLSW-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[benzyl(methyl)sulfamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-[benzyl(methyl)sulfamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-{[benzyl(methyl)amino]sulfonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8506896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.541683
• LogD (pH = 7.4): -4.1267643
• Log P: -0.8883651
• Molar Refractivity: 94.9818 cm^3
• Polarizability: 37.77789 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.97
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3