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

• ChemBase ID: 215948
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)OC
• InChI: InChI=1S/C23H25N3O4/c1-29-15-9-10-20(30-2)19(13-15)24-21(27)17-12-14-6-5-11-26(14)23(17)16-7-3-4-8-18(16)25-22(23)28/h3-4,7-10,13-14,17H,5-6,11-12H2,1-2H3,(H,24,27)(H,25,28)/t14-,17+,23-/m0/s1
• InChIKey: RGCSOZIMARUSIO-KNUWZQJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271858
• PubChem CID: 7097516

CALCULATED PROPERTIES

• Acid pKa: 11.920559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10141965
• LogD (pH = 7.4): 1.8577268
• Log P: 2.5105696
• Molar Refractivity: 114.6564 cm^3
• Polarizability: 43.26977 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds