(3'aS,6'aR)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-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: 212226
• Molecular Formular: C29H27N3O5
• Molecular Mass: 497.54178
• Monoisotopic Mass: 497.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccccc1)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C29H27N3O5/c1-2-16-8-10-20-19(12-16)29(28(37)30-20)25-24(21(31-29)13-18-9-11-22(33)23(34)14-18)26(35)32(27(25)36)15-17-6-4-3-5-7-17/h3-12,14,21,24-25,31,33-34H,2,13,15H2,1H3,(H,30,37)/t21?,24-,25+,29?/m1/s1
• InChIKey: ONEXPVCGLIADDB-BUHLBGKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-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)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-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: 164268136
• PubChem CID: 16404327

CALCULATED PROPERTIES

• Acid pKa: 9.312863
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2055485
• LogD (pH = 7.4): 2.93459
• Log P: 3.470959
• Molar Refractivity: 137.9282 cm^3
• Polarizability: 52.72295 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