(3'aS,6'aR)-5'-cyclopentyl-3'-[(3,4-dihydroxyphenyl)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: 212420
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H25N3O5/c29-18-10-9-13(12-19(18)30)11-17-20-21(23(32)28(22(20)31)14-5-1-2-6-14)25(27-17)15-7-3-4-8-16(15)26-24(25)33/h3-4,7-10,12,14,17,20-21,27,29-30H,1-2,5-6,11H2,(H,26,33)/t17?,20-,21+,25?/m1/s1
• InChIKey: LPHRZKXEPHHPFN-PASCBUJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cyclopentyl-3'-[(3,4-dihydroxyphenyl)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'-cyclopentyl-3'-[(3,4-dihydroxyphenyl)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: 164268330
• PubChem CID: 16404446

CALCULATED PROPERTIES

• Acid pKa: 9.311835
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.109465465
• LogD (pH = 7.4): 1.6195294
• Log P: 2.1446161
• Molar Refractivity: 120.0866 cm^3
• Polarizability: 46.189358 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds