(2'S,3R,3'S,7'aS)-2'-benzoyl-6'',7''-dimethyl-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: 210638
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@]12([C@@H]([C@]3(N4[C@H]1CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1C)NC(=O)[C@]12N2CCC[C@H]2[C@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H27N3O3/c1-17-14-15-21-24(18(17)2)32-28(36)30(21)26(25(34)19-9-4-3-5-10-19)29(23-13-8-16-33(23)30)20-11-6-7-12-22(20)31-27(29)35/h3-7,9-12,14-15,23,26H,8,13,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,26-,29+,30+/m0/s1
• InChIKey: OEMOBXILVBMUHM-FKPFRUIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-benzoyl-6'',7''-dimethyl-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-6'',7''-dimethyl-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: 164266548
• PubChem CID: 16403410

CALCULATED PROPERTIES

• Molar Refractivity: 140.2534 cm^3
• Polarizability: 52.50877 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.5461373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2948935
• LogD (pH = 7.4): 3.9277499
• Log P: 4.185298

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds