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

• ChemBase ID: 728048
• Molecular Formular: C13H19N3O4S2
• Molecular Mass: 345.43766
• Monoisotopic Mass: 345.0816981
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1scnc1C
• InChI: InChI=1S/C13H19N3O4S2/c1-9-11(21-8-14-9)5-15-3-10-4-16(22(2,19)20)7-13(10,6-15)12(17)18/h8,10H,3-7H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: POYLNODAOWJOCF-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2344494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9110243
• LogD (pH = 7.4): -3.9428308
• Log P: -3.910675
• Molar Refractivity: 81.7265 cm^3
• Polarizability: 32.505424 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: -0.13
• LOG S: -4.99
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3