(3aS,6aS)-2-ethyl-1-oxo-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 787111
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1cn(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnn(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-22-13-19(18(25)26)12-21(11-16(19)17(22)24)9-14-8-20-23(10-14)15-6-4-3-5-7-15/h3-8,10,16H,2,9,11-13H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: WFWQOMCKTLCHPO-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0396042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7763879
• LogD (pH = 7.4): -1.7856206
• Log P: -1.7758276
• Molar Refractivity: 97.0538 cm^3
• Polarizability: 37.613945 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.2
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5