(3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-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: 210061
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19?,20-,21+,25?/m1/s1
• InChIKey: QBDRECKUDUUQCL-CCQQUTMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-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: (3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-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: 164265971
• PubChem CID: 16403095

CALCULATED PROPERTIES

• Acid pKa: 12.501662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46767178
• LogD (pH = 7.4): 2.2017264
• Log P: 2.9779403
• Molar Refractivity: 116.1248 cm^3
• Polarizability: 44.94673 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