(3R,3'S,3'aS,6'aR)-3',5'-dibenzyl-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: 210152
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H23N3O3/c31-24-22-21(15-17-9-3-1-4-10-17)29-27(19-13-7-8-14-20(19)28-26(27)33)23(22)25(32)30(24)16-18-11-5-2-6-12-18/h1-14,21-23,29H,15-16H2,(H,28,33)/t21-,22+,23-,27-/m0/s1
• InChIKey: RRORDPXZKYSTKN-GIRPNKPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3',5'-dibenzyl-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)-3',5'-dibenzyl-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: 164266062
• PubChem CID: 16403151

CALCULATED PROPERTIES

• Acid pKa: 12.501511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83744407
• LogD (pH = 7.4): 2.5714986
• Log P: 3.3477116
• Molar Refractivity: 124.3242 cm^3
• Polarizability: 47.900333 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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