(3aS,6aS)-2-methanesulfonyl-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 660813
• Molecular Formular: C13H20N2O5S
• Molecular Mass: 316.3733
• Monoisotopic Mass: 316.10929275
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)C=C(C)C)C(=O)O
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C13H20N2O5S/c1-9(2)4-11(16)14-5-10-6-15(21(3,19)20)8-13(10,7-14)12(17)18/h4,10H,5-8H2,1-3H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: YWHWTGPPROWOSR-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9154656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8086805
• LogD (pH = 7.4): -4.4234014
• Log P: -1.2178466
• Molar Refractivity: 76.4043 cm^3
• Polarizability: 30.161678 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -2.87
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2