ethyl 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-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: 210869
• Molecular Formular: C26H25ClN4O6
• Molecular Mass: 524.9529
• Monoisotopic Mass: 524.14626222
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C26H25ClN4O6/c1-3-37-24(35)13-4-6-14(7-5-13)31-22(33)19-17(10-11-18(28)32)30-26(20(19)23(31)34)15-8-9-16(27)12(2)21(15)29-25(26)36/h4-9,17,19-20,30H,3,10-11H2,1-2H3,(H2,28,32)(H,29,36)/t17?,19-,20+,26?/m1/s1
• InChIKey: HLUDPJMHBYAGPQ-KKROQMRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-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-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-7-methyl-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: 164266779
• PubChem CID: 16403530

CALCULATED PROPERTIES

• Acid pKa: 11.511429
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3930217
• LogD (pH = 7.4): 1.3296101
• Log P: 1.9425282
• Molar Refractivity: 134.1027 cm^3
• Polarizability: 51.357574 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds