(3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-[2-(methylsulfanyl)ethyl]-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: 197759
• Molecular Formular: C22H20ClN3O3S
• Molecular Mass: 441.9305
• Monoisotopic Mass: 441.0913902
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20ClN3O3S/c1-30-11-10-16-17-18(20(28)26(19(17)27)13-8-6-12(23)7-9-13)22(25-16)14-4-2-3-5-15(14)24-21(22)29/h2-9,16-18,25H,10-11H2,1H3,(H,24,29)/t16-,17+,18-,22+/m0/s1
• InChIKey: GNDTUGUQWOMULM-RQXXJAGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-[2-(methylsulfanyl)ethyl]-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'-[2-(methylsulfanyl)ethyl]-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: 164253669
• PubChem CID: 16399030

CALCULATED PROPERTIES

• Acid pKa: 11.530015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4337119
• LogD (pH = 7.4): 2.1660998
• Log P: 2.8803437
• Molar Refractivity: 116.7637 cm^3
• Polarizability: 45.085896 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds