(1'S,3R,3'S,7'aS)-1'-(2,4-dimethoxybenzoyl)-5''-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: 213071
• Molecular Formular: C32H31N3O5
• Molecular Mass: 537.60564
• Monoisotopic Mass: 537.22637111
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(CC)cc1
• InChI: InChI=1S/C32H31N3O5/c1-4-18-11-14-24-22(16-18)32(30(38)34-24)31(21-8-5-6-9-23(21)33-29(31)37)27(25-10-7-15-35(25)32)28(36)20-13-12-19(39-2)17-26(20)40-3/h5-6,8-9,11-14,16-17,25,27H,4,7,10,15H2,1-3H3,(H,33,37)(H,34,38)/t25-,27-,31+,32+/m0/s1
• InChIKey: YZPBMSIWXFOMES-LZEYHBPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2,4-dimethoxybenzoyl)-5''-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'-(2,4-dimethoxybenzoyl)-5''-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: 164268981
• PubChem CID: 16404835

CALCULATED PROPERTIES

• Acid pKa: 10.666283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2655623
• LogD (pH = 7.4): 3.924022
• Log P: 4.318023
• Molar Refractivity: 152.7396 cm^3
• Polarizability: 57.62507 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds