methyl 2-[(3aR,4S,8aR,8bS)-4-(4-methoxybenzoyl)-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-2-yl]benzoate

• ChemBase ID: 197513
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2CCC1)C(=O)c1ccc(cc1)OC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@H]1N2CCC[C@@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C25H24N2O6/c1-32-15-11-9-14(10-12-15)22(28)21-20-19(18-8-5-13-26(18)21)23(29)27(24(20)30)17-7-4-3-6-16(17)25(31)33-2/h3-4,6-7,9-12,18-21H,5,8,13H2,1-2H3/t18-,19-,20-,21+/m1/s1
• InChIKey: PFBOSWJHAKQKSQ-NCYKPQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3aR,4S,8aR,8bS)-4-(4-methoxybenzoyl)-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-2-yl]benzoate
• IUPAC Traditional name: methyl 2-[(3aR,4S,8aR,8bS)-4-(4-methoxybenzoyl)-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]benzoate

Database IDs

• PubChem SID: 164253423
• PubChem CID: 16398981

CALCULATED PROPERTIES

• Acid pKa: 12.737606
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5086958
• LogD (pH = 7.4): 2.0986183
• Log P: 2.3954656
• Molar Refractivity: 118.4663 cm^3
• Polarizability: 45.972088 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds