(3aR,6aS)-1-oxo-5-[(2-phenylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 520335
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(c2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccccc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c23-18-17-11-22(13-20(17,12-21-18)19(24)25)10-15-8-4-5-9-16(15)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,21,23)(H,24,25)/t17-,20+/m0/s1
• InChIKey: PSQXKEPQYAUPQT-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4170542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7981516
• LogD (pH = 7.4): -0.7957689
• Log P: -0.7954935
• Molar Refractivity: 94.183 cm^3
• Polarizability: 37.792366 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4