(1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-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: 215152
• Molecular Formular: C31H28ClN3O5
• Molecular Mass: 558.02412
• Monoisotopic Mass: 557.17174869
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C31H28ClN3O5/c1-16-13-20-26(21(32)14-16)34-29(38)31(20)30(19-7-4-5-8-22(19)33-28(30)37)25(23-9-6-12-35(23)31)27(36)18-11-10-17(39-2)15-24(18)40-3/h4-5,7-8,10-11,13-15,23,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t23-,25-,30+,31+/m0/s1
• InChIKey: JVKNTDSYNORIEP-KDLQGFRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-chloro-1'-(2,4-dimethoxybenzoyl)-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'-(2,4-dimethoxybenzoyl)-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: 164271062
• PubChem CID: 16405784

CALCULATED PROPERTIES

• Acid pKa: 10.620866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.028683
• LogD (pH = 7.4): 4.347388
• Log P: 4.477499
• Molar Refractivity: 152.9434 cm^3
• Polarizability: 57.68605 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