5'-benzyl-3'-methyl-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: 76649
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: N1(C(=O)C2C3(C(=O)Nc4c3cccc4)NC(C2C1=O)C)Cc1ccccc1
• Canonical SMILES: CC1NC2(C3C1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H19N3O3/c1-12-16-17(19(26)24(18(16)25)11-13-7-3-2-4-8-13)21(23-12)14-9-5-6-10-15(14)22-20(21)27/h2-10,12,16-17,23H,11H2,1H3,(H,22,27)
• InChIKey: XFOXJSLOKBYOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-benzyl-3'-methyl-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: 5'-benzyl-3'-methyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• Synonyms: 2,3-Dihydro-1H-indol-2-one-3-spiro-2'-(7'-benzyl-6',8'-dioxo-5-methyl-3,7-diazabicyclo[3.3.0]octane); 2-Oxoindoline-3-spiro-2'-(7'-benzyl-6',8'-dioxo-5-methyl-3,7-diazabicyclo[3.3.0]octane)

Database IDs

• MDL Number: MFCD03854885
• PubChem SID: 162041553
• PubChem CID: 4442870

CALCULATED PROPERTIES

• Acid pKa: 12.501652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6852541
• LogD (pH = 7.4): 1.0432878
• Log P: 1.6913853
• Molar Refractivity: 99.7052 cm^3
• Polarizability: 38.310955 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant