2-[(3R,3'S,3'aS,6'aR)-5'-benzyl-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: 210335
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20N4O4/c23-16(27)10-15-17-18(20(29)26(19(17)28)11-12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h1-9,15,17-18,25H,10-11H2,(H2,23,27)(H,24,30)/t15-,17+,18-,22-/m0/s1
• InChIKey: PPQFMAIYOKGXHV-PBWVOLNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,3'S,3'aS,6'aR)-5'-benzyl-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-[(3R,3'S,3'aS,6'aR)-5'-benzyl-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: 164266245
• PubChem CID: 11876458

CALCULATED PROPERTIES

• Acid pKa: 12.500848
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6105326
• LogD (pH = 7.4): -0.041149396
• Log P: 0.24263076
• Molar Refractivity: 107.5628 cm^3
• Polarizability: 41.390236 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