(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-3'-(propan-2-yl)-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: 209905
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-13(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)30)22(29)27(21(18)28)12-14-8-10-15(31-3)11-9-14/h4-11,13,18-20,26H,12H2,1-3H3,(H,25,30)/t18-,19-,20?,24?/m0/s1
• InChIKey: HYEGWQYYXAEAMH-GPMGNMNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-3'-(propan-2-yl)-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'-isopropyl-5'-[(4-methoxyphenyl)methyl]-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: 164265815
• PubChem CID: 16403021

CALCULATED PROPERTIES

• Acid pKa: 12.50179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23346834
• LogD (pH = 7.4): 1.4859769
• Log P: 2.4212093
• Molar Refractivity: 115.164 cm^3
• Polarizability: 44.51579 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