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

• ChemBase ID: 585309
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cn(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnn(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c22-15-14-9-20(11-17(14,10-18-15)16(23)24)7-12-6-19-21(8-12)13-4-2-1-3-5-13/h1-6,8,14H,7,9-11H2,(H,18,22)(H,23,24)/t14-,17+/m0/s1
• InChIKey: MEFDWRRAJFQTCT-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8907971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3568766
• LogD (pH = 7.4): -2.3662095
• Log P: -2.356556
• Molar Refractivity: 87.4085 cm^3
• Polarizability: 33.939144 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -2.95
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4