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

• ChemBase ID: 224284
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: [C@@]12([C@@H](C[C@H]3N1CCC3)C(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C15H17N3O2/c16-13(19)11-8-9-4-3-7-18(9)15(11)10-5-1-2-6-12(10)17-14(15)20/h1-2,5-6,9,11H,3-4,7-8H2,(H2,16,19)(H,17,20)/t9-,11-,15-/m0/s1
• InChIKey: HMDJUTVJZJYCLY-ZSGNIPIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280194
• PubChem CID: 51052263

CALCULATED PROPERTIES

• Acid pKa: 12.501487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1289794
• LogD (pH = 7.4): -0.35708502
• Log P: 0.58466756
• Molar Refractivity: 75.2749 cm^3
• Polarizability: 28.650215 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds