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

• ChemBase ID: 791294
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(c2c(C)cccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H22N2O3/c1-14-4-2-3-5-17(14)16-8-6-15(7-9-16)10-23-11-18-19(24)22-12-21(18,13-23)20(25)26/h2-9,18H,10-13H2,1H3,(H,22,24)(H,25,26)/t18-,21+/m0/s1
• InChIKey: ZMGVFUPOQFKLOQ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[4-(2-methylphenyl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{[4-(2-methylphenyl)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(2'-methylbiphenyl-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4126515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28448328
• LogD (pH = 7.4): -0.28287634
• Log P: -0.28214574
• Molar Refractivity: 99.2242 cm^3
• Polarizability: 39.55639 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: 2.39
• LOG S: -3.8
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4