(1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-5'',7''-dimethyl-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: 214859
• 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)Nc1c3cc(cc1C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C30H26BrN3O3/c1-16-14-17(2)25-21(15-16)30(28(37)33-25)29(20-6-3-4-7-22(20)32-27(29)36)24(23-8-5-13-34(23)30)26(35)18-9-11-19(31)12-10-18/h3-4,6-7,9-12,14-15,23-24H,5,8,13H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: JLEJNNHBBFNPSP-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-5'',7''-dimethyl-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'',7''-dimethyl-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: 164270769
• PubChem CID: 16405528

CALCULATED PROPERTIES

• Acid pKa: 10.909657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0293992
• LogD (pH = 7.4): 4.787933
• Log P: 5.470971
• Molar Refractivity: 147.8762 cm^3
• Polarizability: 55.21864 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds