(3aS,6aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 642835
• Molecular Formular: C13H20N4O5S
• Molecular Mass: 344.3867
• Monoisotopic Mass: 344.11544076
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(no1)CC)C(=O)O
• Canonical SMILES: CCc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H20N4O5S/c1-3-10-14-11(22-15-10)6-16-4-9-5-17(23(2,20)21)8-13(9,7-16)12(18)19/h9H,3-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: JEBYFKHMXLJZTC-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9609494
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.4764216
• LogD (pH = 7.4): -3.8794353
• Log P: -3.4701796
• Molar Refractivity: 81.3369 cm^3
• Polarizability: 31.747633 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.1
• LOG S: -5.18
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4