(3aS,6aS)-5-(5-methoxy-2,4-dimethylbenzenesulfonyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 667429
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1cc(c(cc1C)C)OC
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H24N2O3S/c1-11-7-12(2)16(8-15(11)21-4)22(19,20)18-9-13-5-6-17(3)14(13)10-18/h7-8,13-14H,5-6,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: LPNVTQIHSOASLB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(5-methoxy-2,4-dimethylbenzenesulfonyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-(5-methoxy-2,4-dimethylbenzenesulfonyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-5-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25615582
• LogD (pH = 7.4): 1.4313029
• Log P: 1.8684373
• Molar Refractivity: 87.8254 cm^3
• Polarizability: 34.61842 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.09
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2