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

• ChemBase ID: 213150
• Molecular Formular: C28H25N3O4
• Molecular Mass: 467.5158
• Monoisotopic Mass: 467.1845063
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1occc1)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccco1
• InChI: InChI=1S/C28H25N3O4/c1-2-16-11-12-20-18(15-16)28(26(34)30-20)27(17-7-3-4-8-19(17)29-25(27)33)23(21-9-5-13-31(21)28)24(32)22-10-6-14-35-22/h3-4,6-8,10-12,14-15,21,23H,2,5,9,13H2,1H3,(H,29,33)(H,30,34)/t21-,23-,27+,28+/m0/s1
• InChIKey: QGQQSQTZVVSZHK-PJWZMHGESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269060
• PubChem CID: 16404886

CALCULATED PROPERTIES

• Acid pKa: 9.344701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8146745
• LogD (pH = 7.4): 3.3309157
• Log P: 3.6936123
• Molar Refractivity: 132.2041 cm^3
• Polarizability: 49.46422 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds