(3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(propan-2-yl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 210770
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)C)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H23N3O4/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)15-10-8-14(9-11-15)13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19-,20-,24-/m0/s1
• InChIKey: OSAQJRIZVUCEBK-XHOYROJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(propan-2-yl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-isopropyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164266680
• PubChem CID: 7093924

CALCULATED PROPERTIES

• Acid pKa: 11.521244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5075919
• LogD (pH = 7.4): 1.2214532
• Log P: 2.0700133
• Molar Refractivity: 114.2686 cm^3
• Polarizability: 43.880035 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds