3-[(3'aS,6'aR)-5-chloro-5'-[(2-methoxyphenyl)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: 209098
• Molecular Formular: C24H23ClN4O5
• Molecular Mass: 482.91622
• Monoisotopic Mass: 482.13569754
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cc(cc4)Cl)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)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H23ClN4O5/c1-34-17-5-3-2-4-12(17)11-29-21(31)19-16(8-9-18(26)30)28-24(20(19)22(29)32)14-10-13(25)6-7-15(14)27-23(24)33/h2-7,10,16,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t16?,19-,20+,24?/m1/s1
• InChIKey: VEBXYTMHRDGZLW-JYITYCQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5-chloro-5'-[(2-methoxyphenyl)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-chloro-5'-[(2-methoxyphenyl)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: 164265008
• PubChem CID: 16402601

CALCULATED PROPERTIES

• Acid pKa: 12.464322
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2939471
• LogD (pH = 7.4): 0.41940463
• Log P: 0.97766536
• Molar Refractivity: 123.5858 cm^3
• Polarizability: 47.672096 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