(1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-ethoxybenzoyl)-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: 211506
• Molecular Formular: C30H26ClN3O4
• Molecular Mass: 527.99814
• Monoisotopic Mass: 527.16118401
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OCC)cccc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C30H26ClN3O4/c1-2-38-24-12-6-3-8-18(24)26(35)25-23-11-7-15-34(23)30(20-16-17(31)13-14-22(20)33-28(30)37)29(25)19-9-4-5-10-21(19)32-27(29)36/h3-6,8-10,12-14,16,23,25H,2,7,11,15H2,1H3,(H,32,36)(H,33,37)/t23-,25-,29+,30+/m0/s1
• InChIKey: ODIIDJFISNHRAN-ZNXVIZGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-ethoxybenzoyl)-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-ethoxybenzoyl)-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: 164267416
• PubChem CID: 16403905

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.3698153
• Log P: 4.478557
• Molar Refractivity: 146.1876 cm^3
• Polarizability: 55.214203 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 10.474291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1175997

PROPERTIES

Product Information

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