(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-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: 210771
• Molecular Formular: C23H22ClN3O3S
• Molecular Mass: 455.95708
• Monoisotopic Mass: 455.10704026
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCSC)Cc1c(Cl)cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22ClN3O3S/c1-31-11-10-17-18-19(23(26-17)14-7-3-5-9-16(14)25-22(23)30)21(29)27(20(18)28)12-13-6-2-4-8-15(13)24/h2-9,17-19,26H,10-12H2,1H3,(H,25,30)/t17?,18-,19+,23?/m1/s1
• InChIKey: KHZCMGWSHOHJKU-FSTYKVKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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: 164266681
• PubChem CID: 16403479

CALCULATED PROPERTIES

• Acid pKa: 12.501574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49923956
• LogD (pH = 7.4): 2.2327514
• Log P: 2.9468584
• Molar Refractivity: 121.5987 cm^3
• Polarizability: 46.940422 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds