(2'S,3R,3'S,7'aS)-2'-(furan-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: 194601
• Molecular Formular: C26H21N3O4
• Molecular Mass: 439.46264
• Monoisotopic Mass: 439.15320617
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1ccco1
• InChI: InChI=1S/C26H21N3O4/c30-21(19-11-6-14-33-19)22-25(15-7-1-3-9-17(15)27-23(25)31)20-12-5-13-29(20)26(22)16-8-2-4-10-18(16)28-24(26)32/h1-4,6-11,14,20,22H,5,12-13H2,(H,27,31)(H,28,32)/t20-,22-,25+,26+/m0/s1
• InChIKey: NITGRXBPJYEFEH-QZGNXELUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(furan-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)-2'-(furan-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: 164250511
• PubChem CID: 16398345

CALCULATED PROPERTIES

• Acid pKa: 5.877771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87541443
• LogD (pH = 7.4): 1.3682357
• Log P: 1.3601913
• Molar Refractivity: 122.5619 cm^3
• Polarizability: 45.865 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds