ethyl 2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 715774
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: n1c(N2CCC3(C(=O)Nc4c3cccc4)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H19N3O4/c1-2-24-15(22)14-11-25-17(20-14)21-9-7-18(8-10-21)12-5-3-4-6-13(12)19-16(18)23/h3-6,11H,2,7-10H2,1H3,(H,19,23)
• InChIKey: MSTUXYYASRMXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6775513
• LogD (pH = 7.4): 2.6775508
• Log P: 2.4775512
• Molar Refractivity: 92.2684 cm^3
• Polarizability: 34.16041 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.28
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4