(3'aS,6'aR)-5'-cyclopentyl-5-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: 208756
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCSC)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C22H27N3O3S/c1-12-7-8-15-14(11-12)22(21(28)23-15)18-17(16(24-22)9-10-29-2)19(26)25(20(18)27)13-5-3-4-6-13/h7-8,11,13,16-18,24H,3-6,9-10H2,1-2H3,(H,23,28)/t16?,17-,18+,22?/m1/s1
• InChIKey: HGEBMVUMLBLGLT-IOANDJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cyclopentyl-5-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'-cyclopentyl-5-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: 164264666
• PubChem CID: 16402411

CALCULATED PROPERTIES

• Acid pKa: 12.732211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.020621208
• LogD (pH = 7.4): 1.754704
• Log P: 2.4864638
• Molar Refractivity: 113.6357 cm^3
• Polarizability: 43.872852 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