(3aS,6aS)-5-(3-methoxyphenyl)-3-(2-phenylacetyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

• ChemBase ID: 185162
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(=NN2)C(=O)Cc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H17N3O4/c1-27-14-9-5-8-13(11-14)23-19(25)16-17(21-22-18(16)20(23)26)15(24)10-12-6-3-2-4-7-12/h2-9,11,16,18,22H,10H2,1H3/t16-,18+/m1/s1
• InChIKey: VGNYKDGZNMOIQX-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(3-methoxyphenyl)-3-(2-phenylacetyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
• IUPAC Traditional name: (3aS,6aS)-5-(3-methoxyphenyl)-3-(2-phenylacetyl)-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

Database IDs

• PubChem SID: 164241072
• PubChem CID: 7076818

CALCULATED PROPERTIES

• Acid pKa: 5.6631484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4368384
• LogD (pH = 7.4): 1.0730361
• Log P: 2.661636
• Molar Refractivity: 107.2752 cm^3
• Polarizability: 37.38416 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds