(2'S,3R,3'S,7'aS)-6''-chloro-2'-(furan-2-carbonyl)-7''-methyl-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: 208278
• Molecular Formular: C27H22ClN3O4
• Molecular Mass: 487.93428
• Monoisotopic Mass: 487.12988388
• SMILES: [C@]12([C@@H]([C@]3(N4[C@H]1CCC4)c1c(NC3=O)c(c(cc1)Cl)C)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@]2(C(=O)Nc3c2ccc(c3C)Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1ccco1
• InChI: InChI=1S/C27H22ClN3O4/c1-14-17(28)11-10-16-21(14)30-25(34)27(16)23(22(32)19-8-5-13-35-19)26(20-9-4-12-31(20)27)15-6-2-3-7-18(15)29-24(26)33/h2-3,5-8,10-11,13,20,23H,4,9,12H2,1H3,(H,29,33)(H,30,34)/t20-,23-,26+,27+/m0/s1
• InChIKey: JULHDFHSZSSNEU-KQCYOHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-6''-chloro-2'-(furan-2-carbonyl)-7''-methyl-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)-6''-chloro-2'-(furan-2-carbonyl)-7''-methyl-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: 164264188
• PubChem CID: 16402168

CALCULATED PROPERTIES

• Acid pKa: 5.8221936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4882443
• LogD (pH = 7.4): 2.9006317
• Log P: 2.9233546
• Molar Refractivity: 132.4079 cm^3
• Polarizability: 49.521156 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds