(1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-chlorobenzoyl)-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: 211218
• Molecular Formular: C28H21Cl2N3O3
• Molecular Mass: 518.39064
• Monoisotopic Mass: 517.09599691
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(Cl)cccc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H21Cl2N3O3/c29-15-11-12-21-18(14-15)28(26(36)32-21)27(17-7-2-4-9-20(17)31-25(27)35)23(22-10-5-13-33(22)28)24(34)16-6-1-3-8-19(16)30/h1-4,6-9,11-12,14,22-23H,5,10,13H2,(H,31,35)(H,32,36)/t22-,23-,27+,28+/m0/s1
• InChIKey: UZKOBBKGPUIZBN-WLGONLEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-chlorobenzoyl)-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)-5''-chloro-1'-(2-chlorobenzoyl)-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: 164267128
• PubChem CID: 16403732

CALCULATED PROPERTIES

• Acid pKa: 10.447794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8812149
• LogD (pH = 7.4): 4.8352213
• Log P: 4.883465
• Molar Refractivity: 139.7806 cm^3
• Polarizability: 52.74865 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