3-[(3R,3'S,3'aS,6'aR)-5'-(4-methylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase ID: 210721
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21N3O5/c1-12-6-8-13(9-7-12)26-20(29)18-16(10-11-17(27)28)25-23(19(18)21(26)30)14-4-2-3-5-15(14)24-22(23)31/h2-9,16,18-19,25H,10-11H2,1H3,(H,24,31)(H,27,28)/t16-,18+,19-,23-/m0/s1
• InChIKey: WBDDUCMMDSSUBK-FAODYONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-methylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-methylphenyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

Database IDs

• PubChem SID: 164266631
• PubChem CID: 16403456

CALCULATED PROPERTIES

• Acid pKa: 3.5197067
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.68805194
• LogD (pH = 7.4): -0.7418433
• Log P: -0.68720216
• Molar Refractivity: 110.7018 cm^3
• Polarizability: 42.458084 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds