methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 488289
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OCC=C)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-4-14-29-20-9-7-6-8-18(20)17-24-12-10-23(11-13-24)19(22(27)28-3)16-21(26)25(23)30-15-5-2/h4-9,19H,1-2,10-17H2,3H3
• InChIKey: ZGLQPDBAZHNDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-[2-(allyloxy)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1624195
• LogD (pH = 7.4): 1.6011338
• Log P: 2.299592
• Molar Refractivity: 114.1017 cm^3
• Polarizability: 44.568546 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.72
• LOG S: -4.54
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 10