(3'aS,6'aR)-5-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 212319
• Molecular Formular: C25H27N3O3S
• Molecular Mass: 449.56518
• Monoisotopic Mass: 449.17731274
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C25H27N3O3S/c1-15-8-9-18-17(14-15)25(24(31)26-18)21-20(19(27-25)11-13-32-2)22(29)28(23(21)30)12-10-16-6-4-3-5-7-16/h3-9,14,19-21,27H,10-13H2,1-2H3,(H,26,31)/t19?,20-,21+,25?/m1/s1
• InChIKey: BDYLUWBKBGWIEL-CCQQUTMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 164268229
• PubChem CID: 16404388

CALCULATED PROPERTIES

• Acid pKa: 12.732781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6790408
• LogD (pH = 7.4): 2.413124
• Log P: 3.1448963
• Molar Refractivity: 126.5901 cm^3
• Polarizability: 48.658264 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds