(3'aS,6'aR)-5'-(2-methyl-5-nitrophenyl)-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: 195257
• Molecular Formular: C23H22N4O5S
• Molecular Mass: 466.50958
• Monoisotopic Mass: 466.13109082
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCSC)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(ccc1C)[N+](=O)[O-])C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22N4O5S/c1-12-7-8-13(27(31)32)11-17(12)26-20(28)18-16(9-10-33-2)25-23(19(18)21(26)29)14-5-3-4-6-15(14)24-22(23)30/h3-8,11,16,18-19,25H,9-10H2,1-2H3,(H,24,30)/t16?,18-,19+,23?/m1/s1
• InChIKey: JBEVVQKBUZUCMO-PBHGZRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2-methyl-5-nitrophenyl)-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: (3'aS,6'aR)-5'-(2-methyl-5-nitrophenyl)-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: 164251167
• PubChem CID: 16398537

CALCULATED PROPERTIES

• Acid pKa: 11.524338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2830738
• LogD (pH = 7.4): 2.0154474
• Log P: 2.7297046
• Molar Refractivity: 124.3248 cm^3
• Polarizability: 46.877598 Å^3
• Polar Surface Area: 124.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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