(2'S,3R,3'S,7'aS)-2'-benzoyl-5''-methyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 216104
• Molecular Formular: C29H25N3O3
• Molecular Mass: 463.5271
• Monoisotopic Mass: 463.18959168
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C29H25N3O3/c1-17-13-14-22-20(16-17)29(27(35)31-22)25(24(33)18-8-3-2-4-9-18)28(23-12-7-15-32(23)29)19-10-5-6-11-21(19)30-26(28)34/h2-6,8-11,13-14,16,23,25H,7,12,15H2,1H3,(H,30,34)(H,31,35)/t23-,25-,28+,29+/m0/s1
• InChIKey: JOPUQPAPCXEEHS-OMUKXZKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-benzoyl-5''-methyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-2'-benzoyl-5''-methyl-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164272014
• PubChem CID: 16406555

CALCULATED PROPERTIES

• Acid pKa: 7.464568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7979349
• LogD (pH = 7.4): 3.3968472
• Log P: 3.6106343
• Molar Refractivity: 135.2122 cm^3
• Polarizability: 50.74314 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