(3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)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: 211744
• Molecular Formular: C28H25N3O5
• Molecular Mass: 483.5152
• Monoisotopic Mass: 483.17942092
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H25N3O5/c32-21-11-10-17(15-22(21)33)14-20-23-24(28(30-20)18-8-4-5-9-19(18)29-27(28)36)26(35)31(25(23)34)13-12-16-6-2-1-3-7-16/h1-11,15,20,23-24,30,32-33H,12-14H2,(H,29,36)/t20?,23-,24+,28?/m1/s1
• InChIKey: OEZYXBVSAMHHLR-IHPLILTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)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'-[(3,4-dihydroxyphenyl)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: 164267654
• PubChem CID: 16404048

CALCULATED PROPERTIES

• Acid pKa: 9.311836
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.54895425
• LogD (pH = 7.4): 2.2779493
• Log P: 2.803048
• Molar Refractivity: 133.041 cm^3
• Polarizability: 50.963707 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds