3-[(3'aS,6'aR)-5'-[(2-chlorophenyl)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: 207879
• Molecular Formular: C23H21ClN4O4
• Molecular Mass: 452.89024
• Monoisotopic Mass: 452.12513285
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCC(=O)N)Cc1c(Cl)cccc1
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21ClN4O4/c24-14-7-3-1-5-12(14)11-28-20(30)18-16(9-10-17(25)29)27-23(19(18)21(28)31)13-6-2-4-8-15(13)26-22(23)32/h1-8,16,18-19,27H,9-11H2,(H2,25,29)(H,26,32)/t16?,18-,19+,23?/m1/s1
• InChIKey: MARVFLGYQKGNLD-PBHGZRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-[(2-chlorophenyl)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-chlorophenyl)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: 164263789
• PubChem CID: 16401966

CALCULATED PROPERTIES

• Acid pKa: 12.50104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2733821
• LogD (pH = 7.4): 0.45795664
• Log P: 1.1353366
• Molar Refractivity: 117.1226 cm^3
• Polarizability: 45.133205 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds