(3S,3'S,3'aR,6'aS)-3'-benzyl-5'-(oxolan-2-ylmethyl)-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: 215951
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=O)[C@H]2[C@@H]1[C@H](Cc1ccccc1)N[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H25N3O4/c29-22-20-19(13-15-7-2-1-3-8-15)27-25(17-10-4-5-11-18(17)26-24(25)31)21(20)23(30)28(22)14-16-9-6-12-32-16/h1-5,7-8,10-11,16,19-21,27H,6,9,12-14H2,(H,26,31)/t16?,19-,20-,21+,25+/m0/s1
• InChIKey: QWTPFGWYUWQUJX-FREAFKOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aR,6'aS)-3'-benzyl-5'-(oxolan-2-ylmethyl)-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: (3S,3'S,3'aR,6'aS)-3'-benzyl-5'-(oxolan-2-ylmethyl)-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: 164271861
• PubChem CID: 16406450

CALCULATED PROPERTIES

• Acid pKa: 12.501761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46845284
• LogD (pH = 7.4): 1.2656015
• Log P: 2.0418277
• Molar Refractivity: 117.9663 cm^3
• Polarizability: 45.64933 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds