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

• ChemBase ID: 182804
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1cc(OC)ccc1)NN=C2C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H17N3O5/c1-27-13-8-6-11(7-9-13)18(24)16-15-17(22-21-16)20(26)23(19(15)25)12-4-3-5-14(10-12)28-2/h3-10,15,17,22H,1-2H3/t15-,17+/m1/s1
• InChIKey: RQELIXOKLFHFME-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238714
• PubChem CID: 11872405

CALCULATED PROPERTIES

• Acid pKa: 6.2804217
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.028178
• LogD (pH = 7.4): 0.9857309
• Log P: 2.0942385
• Molar Refractivity: 109.2825 cm^3
• Polarizability: 38.06657 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds