(1'S,3R,3'S,7'aS)-7''-methyl-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: 211299
• Molecular Formular: C27H23N3O3S
• Molecular Mass: 469.55482
• Monoisotopic Mass: 469.14601261
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C)c1cccs1
• InChI: InChI=1S/C27H23N3O3S/c1-15-7-4-9-17-22(15)29-25(33)27(17)26(16-8-2-3-10-18(16)28-24(26)32)21(19-11-5-13-30(19)27)23(31)20-12-6-14-34-20/h2-4,6-10,12,14,19,21H,5,11,13H2,1H3,(H,28,32)(H,29,33)/t19-,21-,26+,27+/m0/s1
• InChIKey: REPRGRJYMMLSNR-LJUDXYAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-methyl-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)-7''-methyl-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: 164267209
• PubChem CID: 16403785

CALCULATED PROPERTIES

• Acid pKa: 9.855776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.090495
• LogD (pH = 7.4): 3.7141397
• Log P: 4.1016784
• Molar Refractivity: 132.1021 cm^3
• Polarizability: 49.420288 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