4-[(3R,3'S,3'aS,6'aR)-3'-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]-5'-yl]benzamide

• ChemBase ID: 208283
• Molecular Formular: C27H22N4O4
• Molecular Mass: 466.48798
• Monoisotopic Mass: 466.1641052
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)N)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H22N4O4/c28-23(32)16-10-12-17(13-11-16)31-24(33)21-20(14-15-6-2-1-3-7-15)30-27(22(21)25(31)34)18-8-4-5-9-19(18)29-26(27)35/h1-13,20-22,30H,14H2,(H2,28,32)(H,29,35)/t20-,21+,22-,27-/m0/s1
• InChIKey: VWZIEZJUXPJISI-RJESQKRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,3'S,3'aS,6'aR)-3'-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]-5'-yl]benzamide
• IUPAC Traditional name: 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide

Database IDs

• PubChem SID: 164264193
• PubChem CID: 16402173

CALCULATED PROPERTIES

• Acid pKa: 11.517676
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37745363
• LogD (pH = 7.4): 1.3554726
• Log P: 2.1318374
• Molar Refractivity: 128.5676 cm^3
• Polarizability: 48.885864 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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