2-[(3'aS,6'aR)-5-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 212374
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)CC(=O)N)C(=O)N2
• InChI: InChI=1S/C25H26N4O4/c1-2-14-8-9-17-16(12-14)25(24(33)27-17)21-20(18(28-25)13-19(26)30)22(31)29(23(21)32)11-10-15-6-4-3-5-7-15/h3-9,12,18,20-21,28H,2,10-11,13H2,1H3,(H2,26,30)(H,27,33)/t18?,20-,21+,25?/m1/s1
• InChIKey: QYGAWXRFFNIKCQ-AQDYNUDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

Database IDs

• PubChem SID: 164268284
• PubChem CID: 16404423

CALCULATED PROPERTIES

• Acid pKa: 12.711692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3783184
• LogD (pH = 7.4): 1.1981319
• Log P: 1.489282
• Molar Refractivity: 121.96 cm^3
• Polarizability: 46.824337 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds