3-[(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]propanamide

• ChemBase ID: 208714
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22N4O4/c24-17(28)11-10-16-18-19(21(30)27(20(18)29)12-13-6-2-1-3-7-13)23(26-16)14-8-4-5-9-15(14)25-22(23)31/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16-,18+,19-,23-/m0/s1
• InChIKey: COLBRIOPYCTKEV-FAODYONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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]propanamide
• IUPAC Traditional name: 3-[(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]propanamide

Database IDs

• PubChem SID: 164264624
• PubChem CID: 11876303

CALCULATED PROPERTIES

• Acid pKa: 12.501311
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8774267
• LogD (pH = 7.4): -0.14608805
• Log P: 0.53129196
• Molar Refractivity: 112.3178 cm^3
• Polarizability: 43.22577 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