ethyl 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]benzoate

• ChemBase ID: 208510
• 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(C(=O)OCC)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H22N4O6/c1-2-34-22(32)12-7-9-13(10-8-12)28-20(30)18-16(11-17(25)29)27-24(19(18)21(28)31)14-5-3-4-6-15(14)26-23(24)33/h3-10,16,18-19,27H,2,11H2,1H3,(H2,25,29)(H,26,33)/t16-,18+,19-,24-/m0/s1
• InChIKey: NHSFAHCJYKDUMS-DOGKRZLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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]benzoate
• IUPAC Traditional name: ethyl 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]benzoate

Database IDs

• PubChem SID: 164264420
• PubChem CID: 16402284

CALCULATED PROPERTIES

• Acid pKa: 11.513109
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3157215
• LogD (pH = 7.4): 0.2524632
• Log P: 0.53640103
• Molar Refractivity: 119.5017 cm^3
• Polarizability: 45.849968 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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