(2'S,3R,3'S,7'aS)-6'',7''-dimethyl-2'-(thiophene-2-carbonyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 208294
• Molecular Formular: C28H25N3O3S
• Molecular Mass: 483.5814
• Monoisotopic Mass: 483.16166268
• SMILES: [C@]12([C@@H]([C@]3(N4[C@H]1CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)c1sccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@]2(C(=O)Nc3c2ccc(c3C)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1cccs1
• InChI: InChI=1S/C28H25N3O3S/c1-15-11-12-18-22(16(15)2)30-26(34)28(18)24(23(32)20-9-6-14-35-20)27(21-10-5-13-31(21)28)17-7-3-4-8-19(17)29-25(27)33/h3-4,6-9,11-12,14,21,24H,5,10,13H2,1-2H3,(H,29,33)(H,30,34)/t21-,24-,27+,28+/m0/s1
• InChIKey: BXGGCEZGIVHCNS-LNNYYZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-6'',7''-dimethyl-2'-(thiophene-2-carbonyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-6'',7''-dimethyl-2'-(thiophene-2-carbonyl)-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164264204
• PubChem CID: 16402179

CALCULATED PROPERTIES

• Acid pKa: 6.574798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5943704
• LogD (pH = 7.4): 3.6204994
• Log P: 3.6324277
• Molar Refractivity: 137.1433 cm^3
• Polarizability: 51.183037 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds