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

• ChemBase ID: 534618
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(n3nccc3)cc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc(cc1)n1cccn1)C(=O)O
• InChI: InChI=1S/C17H16N4O4/c22-14-13-8-20(10-17(13,9-18-14)16(24)25)15(23)11-2-4-12(5-3-11)21-7-1-6-19-21/h1-7,13H,8-10H2,(H,18,22)(H,24,25)/t13-,17+/m0/s1
• InChIKey: CICROOXIROJLEV-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8313134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9441745
• LogD (pH = 7.4): -3.5184245
• Log P: -0.26928818
• Molar Refractivity: 87.7376 cm^3
• Polarizability: 33.46641 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.35
• LOG S: -1.84
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3