(3S,3'S,3'aS,6'aR)-3'-methyl-5'-(4-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: 198318
• Molecular Formular: C20H16N4O5
• Molecular Mass: 392.36484
• Monoisotopic Mass: 392.11206963
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc([N+](=O)[O-])cc3)[C@@H](N1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: C[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)[N+](=O)[O-])C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H16N4O5/c1-10-15-16(20(22-10)13-4-2-3-5-14(13)21-19(20)27)18(26)23(17(15)25)11-6-8-12(9-7-11)24(28)29/h2-10,15-16,22H,1H3,(H,21,27)/t10-,15+,16-,20+/m0/s1
• InChIKey: CJYDZOQNSMKQGM-KXDDBMSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aS,6'aR)-3'-methyl-5'-(4-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'-(4-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: 164254228
• PubChem CID: 7084244

CALCULATED PROPERTIES

• Acid pKa: 11.530829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81078523
• LogD (pH = 7.4): 0.9166131
• Log P: 1.5648549
• Molar Refractivity: 102.1949 cm^3
• Polarizability: 38.391747 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