(3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-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: 211278
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2
• InChI: InChI=1S/C29H27N3O4/c1-17-7-12-22-21(15-17)29(28(36)30-22)25-24(23(31-29)16-19-8-10-20(33)11-9-19)26(34)32(27(25)35)14-13-18-5-3-2-4-6-18/h2-12,15,23-25,31,33H,13-14,16H2,1H3,(H,30,36)/t23?,24-,25+,29?/m1/s1
• InChIKey: HUFTWKFMYFEESC-SIAIGSQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-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'-[(4-hydroxyphenyl)methyl]-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: 164267188
• PubChem CID: 16403767

CALCULATED PROPERTIES

• Acid pKa: 9.521719
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3208376
• LogD (pH = 7.4): 3.0512972
• Log P: 3.6758256
• Molar Refractivity: 136.1013 cm^3
• Polarizability: 52.111694 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds