ethyl 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]benzoate

• ChemBase ID: 209125
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H25N3O5/c1-2-37-27(35)18-12-14-19(15-13-18)32-25(33)23-22(16-17-8-4-3-5-9-17)31-29(24(23)26(32)34)20-10-6-7-11-21(20)30-28(29)36/h3-15,22-24,31H,2,16H2,1H3,(H,30,36)/t22-,23+,24-,29-/m0/s1
• InChIKey: OGYGCZAATNJRPJ-MVPDCNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265035
• PubChem CID: 16402618

CALCULATED PROPERTIES

• Acid pKa: 11.516954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.132191
• LogD (pH = 7.4): 2.8651125
• Log P: 3.6414819
• Molar Refractivity: 136.2631 cm^3
• Polarizability: 52.312885 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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