(3'aS,6'aR)-5'-butyl-3'-(1H-indol-3-ylmethyl)-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: 213818
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H26N4O3/c1-2-3-12-30-23(31)21-20(13-15-14-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,14,20-22,27,29H,2-3,12-13H2,1H3,(H,28,33)/t20?,21-,22+,26?/m1/s1
• InChIKey: WNYSZEZUHUALTK-YPHDTHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-butyl-3'-(1H-indol-3-ylmethyl)-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'-butyl-3'-(1H-indol-3-ylmethyl)-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: 164269728
• PubChem CID: 16405210

CALCULATED PROPERTIES

• Acid pKa: 12.502107
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.43274674
• LogD (pH = 7.4): 2.1589086
• Log P: 3.0458996
• Molar Refractivity: 124.6717 cm^3
• Polarizability: 49.033936 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds