(3R,3'S,3'aS,6'aR)-5'-(2,5-dimethoxyphenyl)-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: 208146
• Molecular Formular: C24H25N3O5S
• Molecular Mass: 467.5374
• Monoisotopic Mass: 467.15149192
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)c1cc(ccc1OC)OC
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(OC)ccc1OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O5S/c1-31-13-8-9-18(32-2)17(12-13)27-21(28)19-16(10-11-33-3)26-24(20(19)22(27)29)14-6-4-5-7-15(14)25-23(24)30/h4-9,12,16,19-20,26H,10-11H2,1-3H3,(H,25,30)/t16-,19+,20-,24-/m0/s1
• InChIKey: WENKXTDNDCVSFA-XXPWESIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2,5-dimethoxyphenyl)-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'-(2,5-dimethoxyphenyl)-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: 164264056
• PubChem CID: 16402107

CALCULATED PROPERTIES

• Acid pKa: 11.492799
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4856681
• LogD (pH = 7.4): 1.2466222
• Log P: 1.9609565
• Molar Refractivity: 124.8853 cm^3
• Polarizability: 48.262077 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (2:1)
• Classification: Derivatives & analogs of Natural Compounds