(3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-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: 195073
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C22H20ClN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17-,18-,22+/m0/s1
• InChIKey: HMGUZYQPNGZXEW-VDNWNZSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-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: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-isopropyl-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: 164250983
• PubChem CID: 7083293

CALCULATED PROPERTIES

• Acid pKa: 11.52522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4626697
• LogD (pH = 7.4): 2.1810935
• Log P: 3.1164105
• Molar Refractivity: 108.6706 cm^3
• Polarizability: 42.02118 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds