(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-3'-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: 209752
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/t12?,17-,18+,22?/m1/s1
• InChIKey: BLRIYIZVOQLVAM-YFMHKGESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-3'-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: (3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-3'-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: 164265662
• PubChem CID: 16402937

CALCULATED PROPERTIES

• Acid pKa: 12.501652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84292537
• LogD (pH = 7.4): 0.8856165
• Log P: 1.533714
• Molar Refractivity: 106.1684 cm^3
• Polarizability: 40.84015 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds