(3aS,6aS)-2-(ethanesulfonyl)-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 861685
• Molecular Formular: C13H19N3O4S2
• Molecular Mass: 345.43766
• Monoisotopic Mass: 345.0816981
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C13H19N3O4S2/c1-2-22(19,20)16-4-10-3-15(5-11-6-21-9-14-11)7-13(10,8-16)12(17)18/h6,9-10H,2-5,7-8H2,1H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: GAGBDHZOUMIABU-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-(1,3-thiazol-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(1,3-thiazol-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1373158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5030918
• LogD (pH = 7.4): -3.879392
• Log P: -3.4998553
• Molar Refractivity: 81.7011 cm^3
• Polarizability: 32.582115 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.06
• LOG S: -5.05
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4