(2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase ID: 216040
• Molecular Formular: C22H21BrClN3O3
• Molecular Mass: 490.77744
• Monoisotopic Mass: 489.04548123
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Br)cc1)CCC2)Cl
• InChI: InChI=1S/C22H21BrClN3O3/c1-30-19-7-5-13(24)10-18(19)25-20(28)16-11-14-3-2-8-27(14)22(16)15-9-12(23)4-6-17(15)26-21(22)29/h4-7,9-10,14,16H,2-3,8,11H2,1H3,(H,25,28)(H,26,29)/t14-,16+,22-/m0/s1
• InChIKey: XAGINJXUFIXMMP-PGKMIFDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
• IUPAC Traditional name: (2'S,3R,7'aS)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide

Database IDs

• PubChem SID: 164271950
• PubChem CID: 16406513

CALCULATED PROPERTIES

• Acid pKa: 11.951075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9007237
• LogD (pH = 7.4): 3.9758167
• Log P: 4.041038
• Molar Refractivity: 120.6208 cm^3
• Polarizability: 45.444782 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds