(3aS,6aS)-2-acetyl-5-[(4-fluorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 471157
• Molecular Formular: C16H19FN2O5S
• Molecular Mass: 370.3958632
• Monoisotopic Mass: 370.09987094
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3ccc(F)cc3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H19FN2O5S/c1-11(20)18-6-13-7-19(10-16(13,9-18)15(21)22)25(23,24)8-12-2-4-14(17)5-3-12/h2-5,13H,6-10H2,1H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: XOIJUVWYTQNZKL-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[(4-fluorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-[(4-fluorophenyl)methanesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-[(4-fluorobenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.9121969
• Log P: -0.58477163
• Molar Refractivity: 86.7539 cm^3
• Polarizability: 34.193256 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6433322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4383166

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1