(2'S,3R,7'aS)-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: 216072
• Molecular Formular: C22H22ClN3O3
• Molecular Mass: 411.88138
• Monoisotopic Mass: 411.13496926
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-29-19-9-8-13(23)11-18(19)24-20(27)16-12-14-5-4-10-26(14)22(16)15-6-2-3-7-17(15)25-21(22)28/h2-3,6-9,11,14,16H,4-5,10,12H2,1H3,(H,24,27)(H,25,28)/t14-,16+,22-/m0/s1
• InChIKey: XELZJZRNKWSHBN-PGKMIFDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,7'aS)-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)-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: 164271982
• PubChem CID: 7097629

CALCULATED PROPERTIES

• Acid pKa: 11.963905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88198364
• LogD (pH = 7.4): 2.6353164
• Log P: 3.2722855
• Molar Refractivity: 112.998 cm^3
• Polarizability: 42.62348 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