(3'aS,6'aR)-3'-benzyl-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: 211153
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H25N3O3/c32-25-23-22(17-19-11-5-2-6-12-19)30-28(20-13-7-8-14-21(20)29-27(28)34)24(23)26(33)31(25)16-15-18-9-3-1-4-10-18/h1-14,22-24,30H,15-17H2,(H,29,34)/t22?,23-,24+,28?/m1/s1
• InChIKey: PVBCCAXXJJYJBQ-WUIRLBBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-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-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: 164267063
• PubChem CID: 16403689

CALCULATED PROPERTIES

• Acid pKa: 12.502006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1260916
• LogD (pH = 7.4): 2.860146
• Log P: 3.6363728
• Molar Refractivity: 129.0792 cm^3
• Polarizability: 49.745018 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