(3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[(4-methoxyphenyl)methyl]-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: 211293
• Molecular Formular: C28H25N3O6
• Molecular Mass: 499.5146
• Monoisotopic Mass: 499.17433554
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1cc(c(cc1)O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H25N3O6/c1-37-17-9-6-15(7-10-17)14-31-25(34)23-20(12-16-8-11-21(32)22(33)13-16)30-28(24(23)26(31)35)18-4-2-3-5-19(18)29-27(28)36/h2-11,13,20,23-24,30,32-33H,12,14H2,1H3,(H,29,36)/t20?,23-,24+,28?/m1/s1
• InChIKey: LDFXBRDZTOCKRE-IHPLILTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-[(3,4-dihydroxyphenyl)methyl]-5'-[(4-methoxyphenyl)methyl]-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'-[(4-methoxyphenyl)methyl]-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: 164267203
• PubChem CID: 16403781

CALCULATED PROPERTIES

• Acid pKa: 9.311835
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.10263556
• LogD (pH = 7.4): 1.8316303
• Log P: 2.356716
• Molar Refractivity: 134.7492 cm^3
• Polarizability: 51.655006 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds