(3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 211731
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C32H28N4O5/c1-16-7-9-21-28(17(16)2)34-31(39)32(21)27-26(23(35-32)13-18-15-33-22-6-4-3-5-20(18)22)29(37)36(30(27)38)19-8-10-24-25(14-19)41-12-11-40-24/h3-10,14-15,23,26-27,33,35H,11-13H2,1-2H3,(H,34,39)/t23?,26-,27+,32?/m1/s1
• InChIKey: YQUDPPSPVKGPJG-GFVZCSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 164267641
• PubChem CID: 16404039

CALCULATED PROPERTIES

• Acid pKa: 11.535861
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2557312
• LogD (pH = 7.4): 2.9721227
• Log P: 3.9199343
• Molar Refractivity: 151.6155 cm^3
• Polarizability: 59.07949 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds