(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluoro-3'-[(4-hydroxyphenyl)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: 214860
• Molecular Formular: C30H28FN3O6
• Molecular Mass: 545.5582232
• Monoisotopic Mass: 545.19621385
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)F
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3Cc3ccc(cc3)O)C(=O)Nc3c2cc(F)cc3)ccc1OC
• InChI: InChI=1S/C30H28FN3O6/c1-39-23-10-5-17(14-24(23)40-2)11-12-34-27(36)25-22(13-16-3-7-19(35)8-4-16)33-30(26(25)28(34)37)20-15-18(31)6-9-21(20)32-29(30)38/h3-10,14-15,22,25-26,33,35H,11-13H2,1-2H3,(H,32,38)/t22?,25-,26+,30?/m1/s1
• InChIKey: IYZRVZXYQAVOMV-XRFLLGRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluoro-3'-[(4-hydroxyphenyl)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'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluoro-3'-[(4-hydroxyphenyl)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: 164270770
• PubChem CID: 16405529

CALCULATED PROPERTIES

• Acid pKa: 9.513776
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.856238
• LogD (pH = 7.4): 2.5720387
• Log P: 3.0128434
• Molar Refractivity: 144.2029 cm^3
• Polarizability: 55.102165 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds