(3aR,6aS)-2-ethyl-1-oxo-5-(thiophene-2-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 667956
• Molecular Formular: C13H16N2O5S2
• Molecular Mass: 344.40654
• Monoisotopic Mass: 344.05006362
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(S(=O)(=O)c2sccc2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C13H16N2O5S2/c1-2-14-7-13(12(17)18)8-15(6-9(13)11(14)16)22(19,20)10-4-3-5-21-10/h3-5,9H,2,6-8H2,1H3,(H,17,18)/t9-,13+/m0/s1
• InChIKey: NKJZBTVOLNFMFQ-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-1-oxo-5-(thiophene-2-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-1-oxo-5-(thiophene-2-sulfonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-1-oxo-5-(2-thienylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7773979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7968234
• LogD (pH = 7.4): -3.3454113
• Log P: -0.07279426
• Molar Refractivity: 78.3664 cm^3
• Polarizability: 31.362906 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.86
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3