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

• ChemBase ID: 606869
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CC1CCCC1)CN(C2)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1F)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c22-18-8-4-3-7-16(18)10-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)9-15-5-1-2-6-15/h3-4,7-8,15,17H,1-2,5-6,9-14H2,(H,26,27)/t17-,21-/m0/s1
• InChIKey: HZHGOZPFSUVGDO-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5070827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32855123
• LogD (pH = 7.4): -0.3463226
• Log P: -0.3266646
• Molar Refractivity: 99.9342 cm^3
• Polarizability: 38.69957 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.64
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5