(3'aS,6'aR)-7-ethyl-3'-(1-hydroxyethyl)-5'-[(2-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: 210046
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(OC)cccc3)C(N1)C(O)C)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1OC)C(O)C
• InChI: InChI=1S/C25H27N3O5/c1-4-14-9-7-10-16-21(14)26-24(32)25(16)19-18(20(27-25)13(2)29)22(30)28(23(19)31)12-15-8-5-6-11-17(15)33-3/h5-11,13,18-20,27,29H,4,12H2,1-3H3,(H,26,32)/t13?,18-,19-,20?,25?/m0/s1
• InChIKey: SQGPABFIJDWYSY-SDBKZLQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-ethyl-3'-(1-hydroxyethyl)-5'-[(2-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: (3'aS,6'aR)-7-ethyl-3'-(1-hydroxyethyl)-5'-[(2-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: 164265956
• PubChem CID: 16403087

CALCULATED PROPERTIES

• Acid pKa: 12.556538
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.22135343
• LogD (pH = 7.4): 1.4429127
• Log P: 1.8613691
• Molar Refractivity: 121.7731 cm^3
• Polarizability: 46.91644 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds