(3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-7-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: 209056
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)C1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/t22?,23-,24+,29?/m1/s1
• InChIKey: ZZJFQBONDSFONH-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-7-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: (3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-7-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: 164264966
• PubChem CID: 16402579

CALCULATED PROPERTIES

• Acid pKa: 12.560365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2947896
• LogD (pH = 7.4): 4.028213
• Log P: 4.825068
• Molar Refractivity: 134.969 cm^3
• Polarizability: 52.23457 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds