(2'S,3R,3'S,7'aS)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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: 193844
• Molecular Formular: C29H23N3O5
• Molecular Mass: 493.51002
• Monoisotopic Mass: 493.16377085
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H23N3O5/c33-24(16-11-12-21-22(14-16)37-15-36-21)25-28(17-6-1-3-8-19(17)30-26(28)34)23-10-5-13-32(23)29(25)18-7-2-4-9-20(18)31-27(29)35/h1-4,6-9,11-12,14,23,25H,5,10,13,15H2,(H,30,34)(H,31,35)/t23-,25-,28+,29+/m0/s1
• InChIKey: KLBGMQIBRBPRNW-OMUKXZKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(2H-1,3-benzodioxole-5-carbonyl)-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'-(2H-1,3-benzodioxole-5-carbonyl)-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: 164249754
• PubChem CID: 16398195

CALCULATED PROPERTIES

• Acid pKa: 9.299987
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1638434
• LogD (pH = 7.4): 2.7161608
• Log P: 2.887539
• Molar Refractivity: 135.9379 cm^3
• Polarizability: 51.45814 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds