3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 210206
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4C)NC([C@H]2C1=O)CCC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C25H26N4O5/c1-13-6-5-8-15-21(13)27-24(33)25(15)20-19(16(28-25)10-11-18(26)30)22(31)29(23(20)32)12-14-7-3-4-9-17(14)34-2/h3-9,16,19-20,28H,10-12H2,1-2H3,(H2,26,30)(H,27,33)/t16?,19-,20+,25?/m1/s1
• InChIKey: CKTMFWXZDIHQKN-KMXYGCORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164266116
• PubChem CID: 16403179

CALCULATED PROPERTIES

• Acid pKa: 12.605667
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5486588
• LogD (pH = 7.4): 0.18434604
• Log P: 0.8870421
• Molar Refractivity: 123.8222 cm^3
• Polarizability: 47.52281 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds