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

• ChemBase ID: 224633
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: [C@@]12(C(=O)N(c3c1cccc3)C)[C@@H](C[C@H]1N2CCC1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H]2N([C@]31c1ccccc1N(C3=O)C)CCC2
• InChI: InChI=1S/C20H27N3O3/c1-22-17-9-4-3-8-15(17)20(19(22)25)16(13-14-7-5-11-23(14)20)18(24)21-10-6-12-26-2/h3-4,8-9,14,16H,5-7,10-13H2,1-2H3,(H,21,24)/t14-,16-,20-/m0/s1
• InChIKey: KPLAUZLMIXKUTG-UVFQYZLESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280543
• PubChem CID: 52905163

CALCULATED PROPERTIES

• Acid pKa: 15.582977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0765445
• LogD (pH = 7.4): -0.30826145
• Log P: 0.6853939
• Molar Refractivity: 99.1964 cm^3
• Polarizability: 38.547916 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds