(3'aS,6'aR)-5'-benzyl-3'-(butan-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: 211106
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N1)C(CC)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14?,18-,19-,20?,24?/m0/s1
• InChIKey: IBXANRPQRNBPCR-RSWUMYSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-benzyl-3'-(butan-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)-5'-benzyl-3'-(sec-butyl)-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: 164267016
• PubChem CID: 16403664

CALCULATED PROPERTIES

• Acid pKa: 12.501869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33328485
• LogD (pH = 7.4): 2.045138
• Log P: 3.0234492
• Molar Refractivity: 113.3018 cm^3
• Polarizability: 43.83099 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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