(3'aS,6'aR)-5'-cyclohexyl-3'-[(3,4-dihydroxyphenyl)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: 209077
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCC3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c30-19-11-10-14(13-20(19)31)12-18-21-22(24(33)29(23(21)32)15-6-2-1-3-7-15)26(28-18)16-8-4-5-9-17(16)27-25(26)34/h4-5,8-11,13,15,18,21-22,28,30-31H,1-3,6-7,12H2,(H,27,34)/t18?,21-,22+,26?/m1/s1
• InChIKey: PBDRLXZCKKPBLM-OJXBHUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cyclohexyl-3'-[(3,4-dihydroxyphenyl)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)-5'-cyclohexyl-3'-[(3,4-dihydroxyphenyl)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: 164264987
• PubChem CID: 16402590

CALCULATED PROPERTIES

• Acid pKa: 9.311835
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.33510318
• LogD (pH = 7.4): 2.0640981
• Log P: 2.5891848
• Molar Refractivity: 124.6876 cm^3
• Polarizability: 48.02517 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds