5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 587196
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-19-8-7-12-10-20(11-15(12)19)17(23)14-9-16(22)21(18-14)13-5-3-2-4-6-13/h2-6,9,12,15,18H,7-8,10-11H2,1H3/t12-,15+/m0/s1
• InChIKey: AEUNRDWASLWDPP-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0349016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4304287
• LogD (pH = 7.4): -1.26476
• Log P: -1.2916317
• Molar Refractivity: 98.5073 cm^3
• Polarizability: 33.229527 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -2.98
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 2