(3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-benzyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 209910
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O4/c1-16(32)18-11-13-19(14-12-18)31-25(33)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)34)20-9-5-6-10-21(20)29-27(28)35/h2-14,22-24,30H,15H2,1H3,(H,29,35)/t22-,23+,24-,28-/m0/s1
• InChIKey: RGVALNJUNIEDNE-IMBSWCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-benzyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-benzyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164265820
• PubChem CID: 16403024

CALCULATED PROPERTIES

• Acid pKa: 11.519526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41243628
• LogD (pH = 7.4): 2.1438303
• Log P: 2.8388445
• Molar Refractivity: 129.892 cm^3
• Polarizability: 49.779243 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds