(3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-[(2-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: 209887
• Molecular Formular: C28H25N3O5
• Molecular Mass: 483.5152
• Monoisotopic Mass: 483.17942092
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1ccc(cc1)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H25N3O5/c1-36-22-9-5-2-6-17(22)15-31-25(33)23-21(14-16-10-12-18(32)13-11-16)30-28(24(23)26(31)34)19-7-3-4-8-20(19)29-27(28)35/h2-13,21,23-24,30,32H,14-15H2,1H3,(H,29,35)/t21?,23-,24+,28?/m1/s1
• InChIKey: KFBIRVXIQRCULY-OGVVDZCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-[(2-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'-[(4-hydroxyphenyl)methyl]-5'-[(2-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: 164265797
• PubChem CID: 16403011

CALCULATED PROPERTIES

• Acid pKa: 9.520648
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.37946835
• LogD (pH = 7.4): 2.1104088
• Log P: 2.718413
• Molar Refractivity: 132.7683 cm^3
• Polarizability: 51.03081 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds