(3aR,6aR)-N-[2-(ethanesulfonyl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 350546
• Molecular Formular: C12H23N3O3S
• Molecular Mass: 289.39432
• Monoisotopic Mass: 289.14601261
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C12H23N3O3S/c1-3-19(17,18)5-4-14-11(16)12-8-13-6-10(12)7-15(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1
• InChIKey: OKILATDIWZBMNJ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[2-(ethanesulfonyl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[2-(ethanesulfonyl)ethyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[2-(ethylsulfonyl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.336104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.6544504
• LogD (pH = 7.4): -5.2202525
• Log P: -2.330588
• Molar Refractivity: 73.8149 cm^3
• Polarizability: 29.854126 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.64
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5