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]phenyl acetate

• ChemBase ID: 209677
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O5/c1-16(32)36-19-13-11-18(12-14-19)31-25(33)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)34)20-9-5-6-10-21(20)29-27(28)35/h2-14,22-24,30H,15H2,1H3,(H,29,35)/t22-,23+,24-,28-/m0/s1
• InChIKey: WYQJUIYDCASQSO-IMBSWCNGSA-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]phenyl acetate
• 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]phenyl acetate

Database IDs

• PubChem SID: 164265587
• PubChem CID: 16402896

CALCULATED PROPERTIES

• Acid pKa: 11.526151
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3791652
• LogD (pH = 7.4): 2.112111
• Log P: 2.888458
• Molar Refractivity: 130.6216 cm^3
• Polarizability: 50.480824 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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