2-[(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]acetamide

• ChemBase ID: 208518
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4C)NC([C@H]2C1=O)CC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C24H24N4O5/c1-12-6-5-8-14-20(12)26-23(32)24(14)19-18(15(27-24)10-17(25)29)21(30)28(22(19)31)11-13-7-3-4-9-16(13)33-2/h3-9,15,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t15?,18-,19+,24?/m1/s1
• InChIKey: WSYFWXFVZOQPKV-YIYNWQHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(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]acetamide
• IUPAC Traditional name: 2-[(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]acetamide

Database IDs

• PubChem SID: 164264428
• PubChem CID: 16402290

CALCULATED PROPERTIES

• Acid pKa: 12.605204
• 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: 45.688465 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