(3'aS,6'aR)-3'-benzyl-5-ethyl-5'-(2-phenylethyl)-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: 211626
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C30H29N3O3/c1-2-19-13-14-23-22(17-19)30(29(36)31-23)26-25(24(32-30)18-21-11-7-4-8-12-21)27(34)33(28(26)35)16-15-20-9-5-3-6-10-20/h3-14,17,24-26,32H,2,15-16,18H2,1H3,(H,31,36)/t24?,25-,26+,30?/m1/s1
• InChIKey: BDZUWLQMKUOURQ-BBYYJEGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5-ethyl-5'-(2-phenylethyl)-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-ethyl-5'-(2-phenylethyl)-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: 164267536
• PubChem CID: 16403977

CALCULATED PROPERTIES

• Acid pKa: 12.712394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.071429
• LogD (pH = 7.4): 3.8051524
• Log P: 4.5943627
• Molar Refractivity: 138.7214 cm^3
• Polarizability: 53.351803 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds