2-[(3'aS,6'aR)-6,7-dimethyl-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: 213140
• 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)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H26N4O4/c1-13-8-9-16-21(14(13)2)27-24(33)25(16)20-19(17(28-25)12-18(26)30)22(31)29(23(20)32)11-10-15-6-4-3-5-7-15/h3-9,17,19-20,28H,10-12H2,1-2H3,(H2,26,30)(H,27,33)/t17?,19-,20+,25?/m1/s1
• InChIKey: SEVGYGLCWSWWEZ-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-6,7-dimethyl-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)-6,7-dimethyl-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: 164269050
• PubChem CID: 16404878

CALCULATED PROPERTIES

• Acid pKa: 12.616202
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35835955
• LogD (pH = 7.4): 1.2409087
• Log P: 1.5581348
• Molar Refractivity: 122.4002 cm^3
• Polarizability: 46.750282 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds