(1'S,3R,3'S,7'aS)-1'-benzoyl-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: 212826
• 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)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C29H25N3O3/c1-17-13-14-22-20(16-17)29(27(35)31-22)28(19-10-5-6-11-21(19)30-26(28)34)24(23-12-7-15-32(23)29)25(33)18-8-3-2-4-9-18/h2-6,8-11,13-14,16,23-24H,7,12,15H2,1H3,(H,30,34)(H,31,35)/t23-,24-,28+,29+/m0/s1
• InChIKey: XUAYLDPFWKXAOB-OMICENBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-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)-1'-benzoyl-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: 164268736
• PubChem CID: 16404687

CALCULATED PROPERTIES

• Acid pKa: 10.945631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7935934
• LogD (pH = 7.4): 3.545614
• Log P: 4.188797
• Molar Refractivity: 135.2122 cm^3
• Polarizability: 50.742958 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