(2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 194605
• Molecular Formular: C28H22BrN3O3
• Molecular Mass: 528.39658
• Monoisotopic Mass: 527.08445358
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1ccc(cc1)Br)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H22BrN3O3/c29-17-13-11-16(12-14-17)23(33)24-27(18-6-1-3-8-20(18)30-25(27)34)22-10-5-15-32(22)28(24)19-7-2-4-9-21(19)31-26(28)35/h1-4,6-9,11-14,22,24H,5,10,15H2,(H,30,34)(H,31,35)/t22-,24-,27+,28+/m0/s1
• InChIKey: BBWUISVRDPZZLH-YRLQWRJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-2'-(4-bromobenzoyl)-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164250515
• PubChem CID: 16398347

CALCULATED PROPERTIES

• Acid pKa: 7.359695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2157738
• LogD (pH = 7.4): 3.7743897
• Log P: 3.952892
• Molar Refractivity: 137.7938 cm^3
• Polarizability: 51.70182 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