(1'S,3R,3'S,7'aS)-7''-chloro-1'-(2-ethoxybenzoyl)-5''-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: 211694
• Molecular Formular: C31H28ClN3O4
• Molecular Mass: 542.02472
• Monoisotopic Mass: 541.17683407
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OCC)cccc1)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C31H28ClN3O4/c1-3-39-24-13-7-4-9-18(24)27(36)25-23-12-8-14-35(23)31(20-15-17(2)16-21(32)26(20)34-29(31)38)30(25)19-10-5-6-11-22(19)33-28(30)37/h4-7,9-11,13,15-16,23,25H,3,8,12,14H2,1-2H3,(H,33,37)(H,34,38)/t23-,25-,30+,31+/m0/s1
• InChIKey: ZJKZOIJAJAGBKZ-KDLQGFRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-chloro-1'-(2-ethoxybenzoyl)-5''-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)-7''-chloro-1'-(2-ethoxybenzoyl)-5''-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: 164267604
• PubChem CID: 16404016

CALCULATED PROPERTIES

• Acid pKa: 10.44907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.492958
• LogD (pH = 7.4): 4.846811
• Log P: 4.991978
• Molar Refractivity: 151.2288 cm^3
• Polarizability: 56.992737 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds