4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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: 210077
• Molecular Formular: C23H20N4O6
• Molecular Mass: 448.4281
• Monoisotopic Mass: 448.13828438
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)C[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/C23H20N4O6/c1-11(28)33-13-8-6-12(7-9-13)27-20(30)18-16(10-17(24)29)26-23(19(18)21(27)31)14-4-2-3-5-15(14)25-22(23)32/h2-9,16,18-19,26H,10H2,1H3,(H2,24,29)(H,25,32)/t16-,18+,19-,23-/m0/s1
• InChIKey: NWBCSTDYTQBICF-FAODYONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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'-(carbamoylmethyl)-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: 164265987
• PubChem CID: 16403105

CALCULATED PROPERTIES

• Acid pKa: 11.522437
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0687456
• LogD (pH = 7.4): -0.50054634
• Log P: -0.21662293
• Molar Refractivity: 113.8602 cm^3
• Polarizability: 44.026207 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds