(3'aS,6'aR)-5'-(4-chlorophenyl)-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: 208368
• Molecular Formular: C26H20ClN3O5
• Molecular Mass: 489.9071
• Monoisotopic Mass: 489.10914844
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H20ClN3O5/c27-14-6-8-15(9-7-14)30-23(33)21-18(11-13-5-10-19(31)20(32)12-13)29-26(22(21)24(30)34)16-3-1-2-4-17(16)28-25(26)35/h1-10,12,18,21-22,29,31-32H,11H2,(H,28,35)/t18?,21-,22+,26?/m1/s1
• InChIKey: GZZDCSKTNMMCRO-OJXBHUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(4-chlorophenyl)-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'-(4-chlorophenyl)-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: 164264278
• PubChem CID: 16402210

CALCULATED PROPERTIES

• Acid pKa: 8.029785
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7988145
• LogD (pH = 7.4): 2.5266798
• Log P: 3.0453124
• Molar Refractivity: 128.2558 cm^3
• Polarizability: 49.167557 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