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

• ChemBase ID: 376493
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: S(=O)(=O)(c1c(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)Cc1ccccc1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H22N2O3S/c23-20(22-11-10-16-12-21-13-18(16)22)17-8-4-5-9-19(17)26(24,25)14-15-6-2-1-3-7-15/h1-9,16,18,21H,10-14H2/t16-,18+/m0/s1
• InChIKey: CGKIESHMKWGARJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.060246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6516087
• LogD (pH = 7.4): -1.1407429
• Log P: 1.5777982
• Molar Refractivity: 101.4388 cm^3
• Polarizability: 39.85011 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.33
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4