ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 694747
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: n1c(N2CCC3(OC(=O)N(C3)C)CCC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H21N3O5/c1-3-21-12(19)11-9-22-13(16-11)18-7-4-5-15(6-8-18)10-17(2)14(20)23-15/h9H,3-8,10H2,1-2H3
• InChIKey: PJPPNFGMSKSANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5961643
• LogD (pH = 7.4): 1.5961643
• Log P: 1.3961643
• Molar Refractivity: 80.9823 cm^3
• Polarizability: 30.897003 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.57
• LOG S: -2.04
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 4