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

• ChemBase ID: 220737
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: [C@]12(C(C3N(C1)CCC3)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1C2CCCN2C[C@]21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C16H18N2O3/c1-21-14(19)13-12-7-4-8-18(12)9-16(13)10-5-2-3-6-11(10)17-15(16)20/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,20)/t12?,13?,16-/m0/s1
• InChIKey: SACUHBGXWYEFEY-ZUEPYMLJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276647
• PubChem CID: 42648655

CALCULATED PROPERTIES

• Acid pKa: 13.139611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2659101
• LogD (pH = 7.4): -0.96991616
• Log P: 1.1156038
• Molar Refractivity: 78.4965 cm^3
• Polarizability: 30.054693 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds