(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-phenyl-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: 210121
• Molecular Formular: C26H21N3O3
• Molecular Mass: 423.46324
• Monoisotopic Mass: 423.15829155
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)[C@@H](N1)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1[C@@H](N[C@@]12C(=O)Nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H21N3O3/c30-23-20-21(24(31)29(23)15-16-9-3-1-4-10-16)26(28-22(20)17-11-5-2-6-12-17)18-13-7-8-14-19(18)27-25(26)32/h1-14,20-22,28H,15H2,(H,27,32)/t20-,21-,22-,26-/m0/s1
• InChIKey: KQQZDUAZOJYPHG-YGWSKSRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-5'-benzyl-3'-phenyl-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'R,3'aS,6'aR)-5'-benzyl-3'-phenyl-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: 164266031
• PubChem CID: 16403131

CALCULATED PROPERTIES

• Acid pKa: 12.498601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2028899
• LogD (pH = 7.4): 2.773748
• Log P: 3.0590506
• Molar Refractivity: 119.5692 cm^3
• Polarizability: 46.05559 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds