(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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: 210143
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)CCCC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C26H29N3O3S/c1-3-4-7-16-10-12-17(13-11-16)29-23(30)21-20(14-15-33-2)28-26(22(21)24(29)31)18-8-5-6-9-19(18)27-25(26)32/h5-6,8-13,20-22,28H,3-4,7,14-15H2,1-2H3,(H,27,32)/t20-,21+,22-,26-/m0/s1
• InChIKey: ZWQFXVINZGDZRP-MSZDEVHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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'-(4-butylphenyl)-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: 164266053
• PubChem CID: 16403144

CALCULATED PROPERTIES

• Acid pKa: 11.532072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6767943
• LogD (pH = 7.4): 3.4091873
• Log P: 4.1234264
• Molar Refractivity: 130.8031 cm^3
• Polarizability: 50.481094 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds