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

• ChemBase ID: 701056
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(N1CC[C@@H]2[C@H]1CNC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c21-23(22,20-11-10-16-12-19-13-18(16)20)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18+/m0/s1
• InChIKey: MHFKEBXCGIESTP-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.951488
• LogD (pH = 7.4): -0.19339935
• Log P: 2.2634432
• Molar Refractivity: 91.1213 cm^3
• Polarizability: 37.679222 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -2.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2