(3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-6,7-dimethyl-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: 208958
• 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(N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: O=C1N(C2CCCCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C29H33N3O3/c1-17-14-15-21-25(18(17)2)30-28(35)29(21)24-23(22(31-29)16-19-10-6-5-7-11-19)26(33)32(27(24)34)20-12-8-3-4-9-13-20/h5-7,10-11,14-15,20,22-24,31H,3-4,8-9,12-13,16H2,1-2H3,(H,30,35)/t22?,23-,24+,29?/m1/s1
• InChIKey: JYYVTBRVTVMGPU-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-6,7-dimethyl-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-6,7-dimethyl-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: 164264868
• PubChem CID: 16402520

CALCULATED PROPERTIES

• Acid pKa: 12.616454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3286903
• LogD (pH = 7.4): 4.059998
• Log P: 4.8939204
• Molar Refractivity: 135.4092 cm^3
• Polarizability: 52.157894 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds