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

• ChemBase ID: 648789
• Molecular Formular: C13H19N3O4S2
• Molecular Mass: 345.43766
• Monoisotopic Mass: 345.0816981
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H19N3O4S2/c1-9-14-11(6-21-9)5-15-3-10-4-16(22(2,19)20)8-13(10,7-15)12(17)18/h6,10H,3-5,7-8H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: WCRCFLUOOUDSDH-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2208858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9115808
• LogD (pH = 7.4): -4.1866417
• Log P: -3.9117894
• Molar Refractivity: 81.2694 cm^3
• Polarizability: 32.50598 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -5.16
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3