2-[(3'aS,6'aR)-5'-[(4-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]acetamide

• ChemBase ID: 211275
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CC(=O)N)C(=O)Nc1c2cccc1C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C24H24N4O5/c1-12-4-3-5-15-20(12)26-23(32)24(15)19-18(16(27-24)10-17(25)29)21(30)28(22(19)31)11-13-6-8-14(33-2)9-7-13/h3-9,16,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t16?,18-,19+,24?/m1/s1
• InChIKey: JVRBFWIIQRJPPY-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-[(4-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]acetamide
• IUPAC Traditional name: 2-[(3'aS,6'aR)-5'-[(4-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]acetamide

Database IDs

• PubChem SID: 164267185
• PubChem CID: 16403766

CALCULATED PROPERTIES

• Acid pKa: 12.605313
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2839913
• LogD (pH = 7.4): 0.29952002
• Log P: 0.59838086
• Molar Refractivity: 119.0672 cm^3
• Polarizability: 45.688225 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds