(3'aS,6'aR)-3'-benzyl-5-methyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 212164
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C29H27N3O3/c1-18-12-13-22-21(16-18)29(28(35)30-22)25-24(23(31-29)17-20-10-6-3-7-11-20)26(33)32(27(25)34)15-14-19-8-4-2-5-9-19/h2-13,16,23-25,31H,14-15,17H2,1H3,(H,30,35)/t23?,24-,25+,29?/m1/s1
• InChIKey: OGHHVYUYOFZOLH-SIAIGSQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5-methyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-3'-benzyl-5-methyl-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164268074
• PubChem CID: 16404293

CALCULATED PROPERTIES

• Acid pKa: 12.732603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6211206
• LogD (pH = 7.4): 3.3546305
• Log P: 4.149794
• Molar Refractivity: 134.1204 cm^3
• Polarizability: 51.509655 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds