(3aR,6aR)-2-methanesulfonyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 770091
• Molecular Formular: C13H20N4O4S2
• Molecular Mass: 360.4523
• Monoisotopic Mass: 360.09259714
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1sc(nn1)CCC)C2)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4S2/c1-3-4-10-14-15-12(22-10)16-5-9-6-17(23(2,20)21)8-13(9,7-16)11(18)19/h9H,3-8H2,1-2H3,(H,18,19)/t9-,13-/m1/s1
• InChIKey: LZQDDOZVRXNKDW-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8802977
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8387507
• LogD (pH = 7.4): -3.4369292
• Log P: -0.21244472
• Molar Refractivity: 86.5015 cm^3
• Polarizability: 33.16516 Å^3
• Polar Surface Area: 103.7 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: 0.35
• LOG S: -3.04
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4