2-[(3'aS,6'aR)-7-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: 212515
• 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(N1)CC(=O)N)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C25H26N4O4/c1-2-15-9-6-10-16-21(15)27-24(33)25(16)20-19(17(28-25)13-18(26)30)22(31)29(23(20)32)12-11-14-7-4-3-5-8-14/h3-10,17,19-20,28H,2,11-13H2,1H3,(H2,26,30)(H,27,33)/t17?,19-,20+,25?/m1/s1
• InChIKey: XJBNWBJVVISKKM-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-7-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)-7-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: 164268425
• PubChem CID: 16404503

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.560078
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38675216
• LogD (pH = 7.4): 1.1937412
• Log P: 1.489282
• Molar Refractivity: 121.96 cm^3
• Polarizability: 46.8253 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds