(1'S,3R,3'S,7'aS)-1'-benzoyl-5''-ethyl-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: 212467
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccccc1)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C30H27N3O3/c1-2-18-14-15-23-21(17-18)30(28(36)32-23)29(20-11-6-7-12-22(20)31-27(29)35)25(24-13-8-16-33(24)30)26(34)19-9-4-3-5-10-19/h3-7,9-12,14-15,17,24-25H,2,8,13,16H2,1H3,(H,31,35)(H,32,36)/t24-,25-,29+,30+/m0/s1
• InChIKey: JMPQHVQAAMURDP-DARZMLDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-5''-ethyl-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''-ethyl-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: 164268377
• PubChem CID: 16404476

CALCULATED PROPERTIES

• Acid pKa: 10.944707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2865393
• LogD (pH = 7.4): 4.0300956
• Log P: 4.6333656
• Molar Refractivity: 139.8132 cm^3
• Polarizability: 52.584534 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds