(1'S,3R,3'S,7'aS)-7''-methyl-1'-(4-methylbenzoyl)-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: 211002
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C30H27N3O3/c1-17-12-14-19(15-13-17)26(34)24-23-11-6-16-33(23)30(21-9-5-7-18(2)25(21)32-28(30)36)29(24)20-8-3-4-10-22(20)31-27(29)35/h3-5,7-10,12-15,23-24H,6,11,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,29+,30+/m0/s1
• InChIKey: XBZFWBUPXLINMY-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-methyl-1'-(4-methylbenzoyl)-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''-methyl-1'-(4-methylbenzoyl)-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: 164266912
• PubChem CID: 16403600

CALCULATED PROPERTIES

• Acid pKa: 11.075799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2685962
• LogD (pH = 7.4): 4.026874
• Log P: 4.7022185
• Molar Refractivity: 140.2534 cm^3
• Polarizability: 52.50864 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