methyl 2-[(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: 209548
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O5/c1-36-26(34)17-11-5-8-14-21(17)31-24(32)22-20(15-16-9-3-2-4-10-16)30-28(23(22)25(31)33)18-12-6-7-13-19(18)29-27(28)35/h2-14,20,22-23,30H,15H2,1H3,(H,29,35)/t20-,22+,23-,28-/m0/s1
• InChIKey: GYISMPPKWPQJOZ-HQGMYGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(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: methyl 2-[(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: 164265458
• PubChem CID: 16402837

CALCULATED PROPERTIES

• Acid pKa: 11.498778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.775387
• LogD (pH = 7.4): 2.508259
• Log P: 3.284674
• Molar Refractivity: 131.5145 cm^3
• Polarizability: 50.476658 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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