(3R,3'S,3'aS,6'aR)-5'-(2,3-dimethylphenyl)-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: 209365
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)c1c(c(ccc1)C)C
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc(c1C)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O3S/c1-13-7-6-10-18(14(13)2)27-21(28)19-17(11-12-31-3)26-24(20(19)22(27)29)15-8-4-5-9-16(15)25-23(24)30/h4-10,17,19-20,26H,11-12H2,1-3H3,(H,25,30)/t17-,19+,20-,24-/m0/s1
• InChIKey: DDJZRHFVVWKTGI-GHCZAOPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2,3-dimethylphenyl)-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: (3R,3'S,3'aS,6'aR)-5'-(2,3-dimethylphenyl)-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: 164265275
• PubChem CID: 16402737

CALCULATED PROPERTIES

• Acid pKa: 11.529066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8565102
• LogD (pH = 7.4): 2.5888958
• Log P: 3.3031418
• Molar Refractivity: 122.0413 cm^3
• Polarizability: 46.725227 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds