(3'aS,6'aR)-3'-benzyl-7-methyl-5'-(2-phenylethyl)-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: 213283
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1C
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C29H27N3O3/c1-18-9-8-14-21-25(18)30-28(35)29(21)24-23(22(31-29)17-20-12-6-3-7-13-20)26(33)32(27(24)34)16-15-19-10-4-2-5-11-19/h2-14,22-24,31H,15-17H2,1H3,(H,30,35)/t22?,23-,24+,29?/m1/s1
• InChIKey: JHDQGHIRUVWOJX-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-7-methyl-5'-(2-phenylethyl)-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-7-methyl-5'-(2-phenylethyl)-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: 164269193
• PubChem CID: 16404971

CALCULATED PROPERTIES

• Acid pKa: 12.606611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.613975
• LogD (pH = 7.4): 3.3471546
• Log P: 4.149794
• Molar Refractivity: 134.1204 cm^3
• Polarizability: 51.51062 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds