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

• ChemBase ID: 224396
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: [C@@]12(C(=O)N(c3c1cccc3)C)[C@@H](C[C@H]1N2CCC1)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1C[C@H]2N([C@]31c1ccccc1N(C3=O)C)CCC2
• InChI: InChI=1S/C16H19N3O2/c1-18-13-7-3-2-6-11(13)16(15(18)21)12(14(17)20)9-10-5-4-8-19(10)16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,20)/t10-,12-,16-/m0/s1
• InChIKey: BSZVOFWWAHKTEA-PKWAYOAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,3R,7'aS)-1-methyl-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)-1-methyl-2-oxo-1',2',5',6',7',7'a-hexahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

Database IDs

• PubChem SID: 164280306
• PubChem CID: 51052349

CALCULATED PROPERTIES

• Acid pKa: 16.050285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.386482
• LogD (pH = 7.4): -0.62775534
• Log P: 0.44873363
• Molar Refractivity: 78.3908 cm^3
• Polarizability: 30.487505 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds