(3aR,6aS)-1-oxo-5-[(4-phenoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 653281
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(Oc2ccccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O4/c23-18-17-11-22(13-20(17,12-21-18)19(24)25)10-14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,21,23)(H,24,25)/t17-,20+/m0/s1
• InChIKey: LBHHLZVOZRHEMH-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9556718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9429001
• LogD (pH = 7.4): -0.94639224
• Log P: -0.9423225
• Molar Refractivity: 95.2876 cm^3
• Polarizability: 37.181667 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.62
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5