3-[(3'aS,6'aR)-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: 208427
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)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)Nc2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c1-33-17-9-5-2-6-13(17)12-28-21(30)19-16(10-11-18(25)29)27-24(20(19)22(28)31)14-7-3-4-8-15(14)26-23(24)32/h2-9,16,19-20,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16?,19-,20+,24?/m1/s1
• InChIKey: QOSKODHHOYNDMK-JYITYCQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-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'-[(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: 164264337
• PubChem CID: 16402244

CALCULATED PROPERTIES

• Acid pKa: 12.501251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.035098
• LogD (pH = 7.4): -0.3037593
• Log P: 0.3736207
• Molar Refractivity: 118.781 cm^3
• Polarizability: 45.762726 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