(3aR,6aS)-5-(2-chlorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 668105
• Molecular Formular: C13H13ClN2O5S
• Molecular Mass: 344.77072
• Monoisotopic Mass: 344.02337021
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)S(=O)(=O)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C13H13ClN2O5S/c14-9-3-1-2-4-10(9)22(20,21)16-5-8-11(17)15-6-13(8,7-16)12(18)19/h1-4,8H,5-7H2,(H,15,17)(H,18,19)/t8-,13+/m0/s1
• InChIKey: GOFONFIVQVJQKU-ISVAXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(2-chlorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2-chlorobenzenesulfonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(2-chlorophenyl)sulfonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3671696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1146061
• LogD (pH = 7.4): -3.4066556
• Log P: 0.0043284725
• Molar Refractivity: 77.2602 cm^3
• Polarizability: 30.89859 Å^3
• Polar Surface Area: 103.78 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: 0.52
• LOG S: -2.16
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2