(1'S,3R,3'S,7'aS)-1'-benzoyl-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: 211866
• Molecular Formular: C29H25N3O3
• Molecular Mass: 463.5271
• Monoisotopic Mass: 463.18959168
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccccc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C)c1ccccc1
• InChI: InChI=1S/C29H25N3O3/c1-17-9-7-13-20-24(17)31-27(35)29(20)28(19-12-5-6-14-21(19)30-26(28)34)23(22-15-8-16-32(22)29)25(33)18-10-3-2-4-11-18/h2-7,9-14,22-23H,8,15-16H2,1H3,(H,30,34)(H,31,35)/t22-,23-,28+,29+/m0/s1
• InChIKey: FZIFLTRWNWZNKI-BYSIJJKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-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'-benzoyl-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: 164267776
• PubChem CID: 16404118

CALCULATED PROPERTIES

• Acid pKa: 10.942054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7810836
• LogD (pH = 7.4): 3.5350375
• Log P: 4.188797
• Molar Refractivity: 135.2122 cm^3
• Polarizability: 50.74392 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds