(3S,3'aS,6'aR)-5'-(naphthalen-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: 196458
• Molecular Formular: C23H17N3O3
• Molecular Mass: 383.39938
• Monoisotopic Mass: 383.12699142
• SMILES: [C@]12([C@@H]3C(=O)N(C(=O)[C@@H]3CN1)c1cc3c(cc1)cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)cccc3)C(=O)[C@@H]2[C@H]1CN[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H17N3O3/c27-20-16-12-24-23(17-7-3-4-8-18(17)25-22(23)29)19(16)21(28)26(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,16,19,24H,12H2,(H,25,29)/t16-,19+,23-/m1/s1
• InChIKey: FTIREWCEDMUQID-BVZALQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aS,6'aR)-5'-(naphthalen-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: (3S,3'aS,6'aR)-5'-(naphthalen-2-yl)-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: 164252368
• PubChem CID: 11874960

CALCULATED PROPERTIES

• Acid pKa: 11.598431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11311001
• LogD (pH = 7.4): 1.6061229
• Log P: 2.1977723
• Molar Refractivity: 106.9016 cm^3
• Polarizability: 42.11094 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds