(3aS,6aS)-2-[2-(benzenesulfonyl)ethyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 662549
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: [C@@]12([C@H](C(=O)N(C1)CCS(=O)(=O)c1ccccc1)CNC2)C(=O)O
• Canonical SMILES: O=C1N(CCS(=O)(=O)c2ccccc2)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H18N2O5S/c18-13-12-8-16-9-15(12,14(19)20)10-17(13)6-7-23(21,22)11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,19,20)/t12-,15-/m0/s1
• InChIKey: YHTVBZLDXHWXOM-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(benzenesulfonyl)ethyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(benzenesulfonyl)ethyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-1-oxo-2-[2-(phenylsulfonyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.538327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2732089
• LogD (pH = 7.4): -3.2732856
• Log P: -3.2729526
• Molar Refractivity: 81.6322 cm^3
• Polarizability: 32.93126 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -3.08
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5