(3aR,6aR)-N-[2-(tert-butylsulfanyl)ethyl]-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 525661
• Molecular Formular: C14H27N3O3S2
• Molecular Mass: 349.51248
• Monoisotopic Mass: 349.14938374
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCSC(C)(C)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCCSC(C)(C)C
• InChI: InChI=1S/C14H27N3O3S2/c1-13(2,3)21-6-5-16-12(18)14-9-15-7-11(14)8-17(10-14)22(4,19)20/h11,15H,5-10H2,1-4H3,(H,16,18)/t11-,14-/m1/s1
• InChIKey: AHTSNCFONIEWGH-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[2-(tert-butylsulfanyl)ethyl]-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[2-(tert-butylsulfanyl)ethyl]-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[2-(tert-butylthio)ethyl]-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.495684
• LogD (pH = 7.4): -4.0888247
• Log P: -1.2623498
• Molar Refractivity: 90.0332 cm^3
• Polarizability: 36.211147 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: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.07
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5