(1'S,3R,3'S,7'aS)-5''-ethyl-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: 211921
• Molecular Formular: C31H29N3O3
• Molecular Mass: 491.58026
• Monoisotopic Mass: 491.2208918
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)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)c1ccc(cc1)C
• InChI: InChI=1S/C31H29N3O3/c1-3-19-12-15-24-22(17-19)31(29(37)33-24)30(21-7-4-5-8-23(21)32-28(30)36)26(25-9-6-16-34(25)31)27(35)20-13-10-18(2)11-14-20/h4-5,7-8,10-15,17,25-26H,3,6,9,16H2,1-2H3,(H,32,36)(H,33,37)/t25-,26-,30+,31+/m0/s1
• InChIKey: VSTMDEBFCKYLRC-GLKSXAEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-ethyl-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)-5''-ethyl-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: 164267831
• PubChem CID: 16404154

CALCULATED PROPERTIES

• Acid pKa: 11.07965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7741234
• LogD (pH = 7.4): 4.5229707
• Log P: 5.146787
• Molar Refractivity: 144.8544 cm^3
• Polarizability: 54.349415 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds