(1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-7''-ethyl-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: 215333
• Molecular Formular: C30H26BrN3O3
• Molecular Mass: 556.44974
• Monoisotopic Mass: 555.11575371
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)Br)CCC4)C(=O)Nc1c3cccc1CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCc1cccc2c1NC(=O)[C@@]12N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C30H26BrN3O3/c1-2-17-7-5-9-21-25(17)33-28(37)30(21)29(20-8-3-4-10-22(20)32-27(29)36)24(23-11-6-16-34(23)30)26(35)18-12-14-19(31)15-13-18/h3-5,7-10,12-15,23-24H,2,6,11,16H2,1H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: PJAKLDZWFIABNU-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-7''-ethyl-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)-7''-ethyl-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: 164271243
• PubChem CID: 16405936

CALCULATED PROPERTIES

• Acid pKa: 10.901116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1082146
• LogD (pH = 7.4): 4.840605
• Log P: 5.402118
• Molar Refractivity: 147.436 cm^3
• Polarizability: 55.292942 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds