(3aS,6aS)-1-(4-chlorobenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 449925
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C12H15ClN2O2S/c13-10-1-3-11(4-2-10)18(16,17)15-6-5-9-7-14-8-12(9)15/h1-4,9,12,14H,5-8H2/t9-,12+/m0/s1
• InChIKey: BIZCFAPIHJSXJJ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(4-chlorobenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(4-chlorobenzenesulfonyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[(4-chlorophenyl)sulfonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9946687
• LogD (pH = 7.4): -1.23658
• Log P: 1.2202625
• Molar Refractivity: 70.7899 cm^3
• Polarizability: 28.631792 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -1.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1