(1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-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: 212784
• Molecular Formular: C30H26ClN3O5
• Molecular Mass: 543.99754
• Monoisotopic Mass: 543.15609863
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cccc1Cl)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)Nc1c2cccc1Cl
• InChI: InChI=1S/C30H26ClN3O5/c1-38-16-12-13-17(23(15-16)39-2)26(35)24-22-11-6-14-34(22)30(19-8-5-9-20(31)25(19)33-28(30)37)29(24)18-7-3-4-10-21(18)32-27(29)36/h3-5,7-10,12-13,15,22,24H,6,11,14H2,1-2H3,(H,32,36)(H,33,37)/t22-,24-,29+,30+/m0/s1
• InChIKey: KNDDKRUBELVLKA-SFYJVUIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-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'-(2,4-dimethoxybenzoyl)-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: 164268694
• PubChem CID: 16404658

CALCULATED PROPERTIES

• Acid pKa: 10.605905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6393635
• LogD (pH = 7.4): 3.8640683
• Log P: 3.9640777
• Molar Refractivity: 147.9022 cm^3
• Polarizability: 55.925224 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds