(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-phenyl-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: 209371
• Molecular Formular: C26H21N3O4
• Molecular Mass: 439.46264
• Monoisotopic Mass: 439.15320617
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C26H21N3O4/c30-17-12-10-15(11-13-17)14-20-21-22(24(32)29(23(21)31)16-6-2-1-3-7-16)26(28-20)18-8-4-5-9-19(18)27-25(26)33/h1-13,20-22,28,30H,14H2,(H,27,33)/t20-,21+,22-,26-/m0/s1
• InChIKey: KXZMMDGXIUQYNM-MSZDEVHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-phenyl-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: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-phenyl-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: 164265281
• PubChem CID: 16402744

CALCULATED PROPERTIES

• Acid pKa: 9.516581
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4715987
• LogD (pH = 7.4): 2.2014213
• Log P: 2.802635
• Molar Refractivity: 121.4701 cm^3
• Polarizability: 46.65066 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds