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

• ChemBase ID: 324176
• Molecular Formular: C12H18N4O5S
• Molecular Mass: 330.36012
• Monoisotopic Mass: 330.0997907
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nonc1C
• InChI: InChI=1S/C12H18N4O5S/c1-8-10(14-21-13-8)5-15-3-9-4-16(22(2,19)20)7-12(9,6-15)11(17)18/h9H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m1/s1
• InChIKey: BZRSJCMNJJNZCY-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0407286
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.971426
• LogD (pH = 7.4): -5.3359103
• Log P: -4.9678106
• Molar Refractivity: 76.5824 cm^3
• Polarizability: 29.93777 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.82
• LOG S: -4.29
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 3