(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 431623
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3c(Cl)cccc3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C16H19ClN2O5S/c1-11(20)18-6-13-7-19(10-16(13,9-18)15(21)22)25(23,24)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: UHDZUINFOTZDMX-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methanesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-[(2-chlorobenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.3792787
• Log P: -0.12342891
• Molar Refractivity: 91.3423 cm^3
• Polarizability: 36.361004 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8141062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8120056

供应商提供(Chembridge)

• Log P: 1.48
• LOG S: -3.28
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1