(1'S,3R,3'S,7'aS)-1'-(2-ethoxybenzoyl)-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: 217878
• Molecular Formular: C31H29N3O4
• Molecular Mass: 507.57966
• Monoisotopic Mass: 507.21580642
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OCC)cccc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C31H29N3O4/c1-3-38-24-16-7-4-11-19(24)27(35)25-23-15-9-17-34(23)31(21-13-8-10-18(2)26(21)33-29(31)37)30(25)20-12-5-6-14-22(20)32-28(30)36/h4-8,10-14,16,23,25H,3,9,15,17H2,1-2H3,(H,32,36)(H,33,37)/t23-,25-,30+,31+/m0/s1
• InChIKey: GPMILASLXAYRTN-KDLQGFRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2-ethoxybenzoyl)-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'-(2-ethoxybenzoyl)-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: 164273788
• PubChem CID: 16407867

CALCULATED PROPERTIES

• Acid pKa: 10.486136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2275827
• LogD (pH = 7.4): 3.9210393
• Log P: 4.3879337
• Molar Refractivity: 146.424 cm^3
• Polarizability: 55.1048 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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