(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase ID: 202135
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)C)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H21N3O4/c1-13(28)14-8-10-15(11-9-14)27-21(29)19-18-7-4-12-26(18)24(20(19)22(27)30)16-5-2-3-6-17(16)25-23(24)31/h2-3,5-6,8-11,18-20H,4,7,12H2,1H3,(H,25,31)/t18-,19+,20-,24+/m0/s1
• InChIKey: LHBFHXFYJMIMDF-CMCWBKRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC Traditional name: (3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

Database IDs

• PubChem SID: 164258045
• PubChem CID: 11875492

CALCULATED PROPERTIES

• Acid pKa: 11.464305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.058713388
• LogD (pH = 7.4): 1.4541825
• Log P: 1.6145556
• Molar Refractivity: 113.3601 cm^3
• Polarizability: 43.15765 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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