(3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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: 207849
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H21N3O3S/c1-29-12-11-16-17-18(20(27)25(19(17)26)13-7-3-2-4-8-13)22(24-16)14-9-5-6-10-15(14)23-21(22)28/h2-10,16-18,24H,11-12H2,1H3,(H,23,28)/t16-,17+,18-,22?/m0/s1
• InChIKey: ZDADBIPRYSLBQP-OFRRTHGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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: 164263759
• PubChem CID: 16401951

CALCULATED PROPERTIES

• Acid pKa: 11.529935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17033279
• LogD (pH = 7.4): 1.5620549
• Log P: 2.276299
• Molar Refractivity: 111.9589 cm^3
• Polarizability: 43.198418 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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