(1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-6''-chloro-7''-methyl-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: 214800
• Molecular Formular: C29H23BrClN3O3
• Molecular Mass: 576.86822
• Monoisotopic Mass: 575.06113129
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)Br)CCC4)c1c(NC3=O)c(c(cc1)Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C29H23BrClN3O3/c1-15-20(31)13-12-19-24(15)33-27(37)29(19)28(18-5-2-3-6-21(18)32-26(28)36)23(22-7-4-14-34(22)29)25(35)16-8-10-17(30)11-9-16/h2-3,5-6,8-13,22-23H,4,7,14H2,1H3,(H,32,36)(H,33,37)/t22-,23-,28+,29+/m0/s1
• InChIKey: QRJFSCJTYDLBIC-BYSIJJKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(4-bromobenzoyl)-6''-chloro-7''-methyl-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)-6''-chloro-7''-methyl-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: 164270710
• PubChem CID: 16405476

CALCULATED PROPERTIES

• Acid pKa: 10.894583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9321067
• LogD (pH = 7.4): 5.3755236
• Log P: 5.561594
• Molar Refractivity: 147.6398 cm^3
• Polarizability: 55.376106 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