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

• ChemBase ID: 735344
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)CC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C12H18N4O2S/c1-3-9-13-14-11(19-9)16-5-8-4-15(2)6-12(8,7-16)10(17)18/h8H,3-7H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
• InChIKey: QTNQMGVCRYRRLM-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3912127
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.109738
• LogD (pH = 7.4): -2.118124
• Log P: -2.1081371
• Molar Refractivity: 74.0283 cm^3
• Polarizability: 27.394796 Å^3
• Polar Surface Area: 69.56 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: 0.31
• LOG S: -3.59
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3