2-[(3'aS,6'aR)-5'-benzyl-6,7-dimethyl-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: 215786
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C24H24N4O4/c1-12-8-9-15-20(13(12)2)26-23(32)24(15)19-18(16(27-24)10-17(25)29)21(30)28(22(19)31)11-14-6-4-3-5-7-14/h3-9,16,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t16?,18-,19+,24?/m1/s1
• InChIKey: NOQMWPSDBROJAC-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-benzyl-6,7-dimethyl-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'-benzyl-6,7-dimethyl-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: 164271696
• PubChem CID: 16406338

CALCULATED PROPERTIES

• Acid pKa: 12.615567
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.64700496
• LogD (pH = 7.4): 0.952256
• Log P: 1.2694736
• Molar Refractivity: 117.6452 cm^3
• Polarizability: 44.911545 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds