4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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: 209733
• Molecular Formular: C24H22N4O6
• Molecular Mass: 462.45468
• Monoisotopic Mass: 462.15393444
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H22N4O6/c1-12(29)34-14-8-6-13(7-9-14)28-21(31)19-17(10-11-18(25)30)27-24(20(19)22(28)32)15-4-2-3-5-16(15)26-23(24)33/h2-9,17,19-20,27H,10-11H2,1H3,(H2,25,30)(H,26,33)/t17-,19+,20-,24-/m0/s1
• InChIKey: OXPYVPHJYWNZLF-GHCZAOPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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'-(2-carbamoylethyl)-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: 164265643
• PubChem CID: 16402927

CALCULATED PROPERTIES

• Acid pKa: 11.532952
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.335687
• LogD (pH = 7.4): -0.60547745
• Log P: 0.07203827
• Molar Refractivity: 118.6152 cm^3
• Polarizability: 45.856346 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds