(3aS,6aS)-2-(4-acetylbenzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 377826
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CNC2)C(=O)O)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C15H18N2O5S/c1-10(18)11-2-4-13(5-3-11)23(21,22)17-7-12-6-16-8-15(12,9-17)14(19)20/h2-5,12,16H,6-9H2,1H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: RXTTYPVFIHQLBW-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(4-acetylbenzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(4-acetylbenzenesulfonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(4-acetylphenyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4376082
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0137057
• LogD (pH = 7.4): -3.0134742
• Log P: -3.0134335
• Molar Refractivity: 82.787 cm^3
• Polarizability: 32.910233 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -3.83
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3