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

• ChemBase ID: 772806
• Molecular Formular: C17H21FN2O5S
• Molecular Mass: 384.4224432
• Monoisotopic Mass: 384.115521
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)C(=O)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H21FN2O5S/c1-2-26(24,25)20-9-13-8-19(10-17(13,11-20)16(22)23)15(21)7-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11H2,1H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: OAVYZVYBJLMBLK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8948448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7287638
• LogD (pH = 7.4): -3.334345
• Log P: -0.11809699
• Molar Refractivity: 91.6118 cm^3
• Polarizability: 36.01333 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.2
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4