(1'S,3R,3'S,7'aR)-7''-chloro-1'-(thiophene-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: 215979
• Molecular Formular: C26H20ClN3O3S
• Molecular Mass: 489.9733
• Monoisotopic Mass: 489.0913902
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cccc1Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1Cl)c1cccs1
• InChI: InChI=1S/C26H20ClN3O3S/c27-16-8-3-7-15-21(16)29-24(33)26(15)25(14-6-1-2-9-17(14)28-23(25)32)20(18-10-4-12-30(18)26)22(31)19-11-5-13-34-19/h1-3,5-9,11,13,18,20H,4,10,12H2,(H,28,32)(H,29,33)/t18-,20+,25-,26-/m1/s1
• InChIKey: ZUTAOFSIUWNCIJ-HTASAFEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aR)-7''-chloro-1'-(thiophene-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'aR)-7''-chloro-1'-(thiophene-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: 164271889
• PubChem CID: 16406470

CALCULATED PROPERTIES

• Acid pKa: 9.80731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9524305
• LogD (pH = 7.4): 4.102553
• Log P: 4.1923018
• Molar Refractivity: 131.8657 cm^3
• Polarizability: 49.563816 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