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

• ChemBase ID: 493706
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CNC2)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C14H18N2O4S/c1-10-3-2-4-12(5-10)21(19,20)16-7-11-6-15-8-14(11,9-16)13(17)18/h2-5,11,15H,6-9H2,1H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: XXJGMHIDITWWII-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7565975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0582688
• LogD (pH = 7.4): -2.0577035
• Log P: -2.057669
• Molar Refractivity: 77.4254 cm^3
• Polarizability: 30.90116 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -4.96
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2