(1'S,3R,3'S,7'aS)-1'-benzoyl-5''-chloro-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: 213007
• Molecular Formular: C28H22ClN3O3
• Molecular Mass: 483.94558
• Monoisotopic Mass: 483.13496926
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccccc1)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)c1ccccc1
• InChI: InChI=1S/C28H22ClN3O3/c29-17-12-13-21-19(15-17)28(26(35)31-21)27(18-9-4-5-10-20(18)30-25(27)34)23(22-11-6-14-32(22)28)24(33)16-7-2-1-3-8-16/h1-5,7-10,12-13,15,22-23H,6,11,14H2,(H,30,34)(H,31,35)/t22-,23-,27+,28+/m0/s1
• InChIKey: WLWRWWMRVLYYQB-WLGONLEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-5''-chloro-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'-benzoyl-5''-chloro-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: 164268917
• PubChem CID: 16404798

CALCULATED PROPERTIES

• Acid pKa: 10.935249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.695827
• LogD (pH = 7.4): 4.1094546
• Log P: 4.2794204
• Molar Refractivity: 134.9758 cm^3
• Polarizability: 50.845734 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds