(3S,3'S,3'aS,6'aR)-3'-methyl-5'-(2-methyl-5-nitrophenyl)-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: 195811
• Molecular Formular: C21H18N4O5
• Molecular Mass: 406.39142
• Monoisotopic Mass: 406.1277197
• SMILES: N1(C(=O)[C@H]2[C@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)C)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: C[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(ccc1C)[N+](=O)[O-])C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H18N4O5/c1-10-7-8-12(25(29)30)9-15(10)24-18(26)16-11(2)23-21(17(16)19(24)27)13-5-3-4-6-14(13)22-20(21)28/h3-9,11,16-17,23H,1-2H3,(H,22,28)/t11-,16+,17-,21+/m0/s1
• InChIKey: SLKXOQKYDNXEGO-USJXCCPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aS,6'aR)-3'-methyl-5'-(2-methyl-5-nitrophenyl)-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: (3S,3'S,3'aS,6'aR)-3'-methyl-5'-(2-methyl-5-nitrophenyl)-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: 164251721
• PubChem CID: 11874930

CALCULATED PROPERTIES

• Acid pKa: 11.530918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29736376
• LogD (pH = 7.4): 1.4300348
• Log P: 2.0782762
• Molar Refractivity: 107.2361 cm^3
• Polarizability: 40.14892 Å^3
• Polar Surface Area: 124.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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