(1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-5''-chloro-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: 215540
• Molecular Formular: C28H21BrClN3O3
• Molecular Mass: 562.84164
• Monoisotopic Mass: 561.04548123
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)Br)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C28H21BrClN3O3/c29-16-9-7-15(8-10-16)24(34)23-22-6-3-13-33(22)28(19-14-17(30)11-12-21(19)32-26(28)36)27(23)18-4-1-2-5-20(18)31-25(27)35/h1-2,4-5,7-12,14,22-23H,3,6,13H2,(H,31,35)(H,32,36)/t22-,23-,27+,28+/m0/s1
• InChIKey: FKAMQLIXAPDCRK-WLGONLEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-5''-chloro-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'-(4-bromobenzoyl)-5''-chloro-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: 164271450
• PubChem CID: 16406116

CALCULATED PROPERTIES

• Acid pKa: 10.896053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5295777
• LogD (pH = 7.4): 4.898873
• Log P: 5.048173
• Molar Refractivity: 142.5986 cm^3
• Polarizability: 53.617138 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds