(1'S,3R,3'S,7'aS)-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: 212520
• Molecular Formular: C26H21N3O3S
• Molecular Mass: 455.52824
• Monoisotopic Mass: 455.13036255
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1)c1cccs1
• InChI: InChI=1S/C26H21N3O3S/c30-22(20-12-6-14-33-20)21-19-11-5-13-29(19)26(16-8-2-4-10-18(16)28-24(26)32)25(21)15-7-1-3-9-17(15)27-23(25)31/h1-4,6-10,12,14,19,21H,5,11,13H2,(H,27,31)(H,28,32)/t19-,21-,25+,26+/m0/s1
• InChIKey: ZWUYRCJPMLQNLI-JDBHKMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-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'aS)-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: 164268430
• PubChem CID: 16404507

CALCULATED PROPERTIES

• Acid pKa: 9.844109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7001477
• LogD (pH = 7.4): 3.2714365
• Log P: 3.5882568
• Molar Refractivity: 127.0609 cm^3
• Polarizability: 47.65733 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