(3R,3'S,3'aS,6'aR)-3'-benzyl-5'-[(4-methoxyphenyl)methyl]-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: 210626
• Molecular Formular: C28H25N3O4
• Molecular Mass: 467.5158
• Monoisotopic Mass: 467.1845063
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H25N3O4/c1-35-19-13-11-18(12-14-19)16-31-25(32)23-22(15-17-7-3-2-4-8-17)30-28(24(23)26(31)33)20-9-5-6-10-21(20)29-27(28)34/h2-14,22-24,30H,15-16H2,1H3,(H,29,34)/t22-,23+,24-,28-/m0/s1
• InChIKey: YNRGQUGLKQYCKS-IMBSWCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-[(4-methoxyphenyl)methyl]-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: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-[(4-methoxyphenyl)methyl]-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: 164266536
• PubChem CID: 16403403

CALCULATED PROPERTIES

• Acid pKa: 12.501511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6797728
• LogD (pH = 7.4): 2.4138274
• Log P: 3.1900403
• Molar Refractivity: 130.7874 cm^3
• Polarizability: 50.417583 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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