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

• ChemBase ID: 500164
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C(=O)OC
• InChI: InChI=1S/C24H28N2O5/c1-3-14-31-26-22(27)16-20(23(28)29-2)24(26)10-12-25(13-11-24)17-18-6-8-19(9-7-18)21-5-4-15-30-21/h3-9,15,20H,1,10-14,16-17H2,2H3
• InChIKey: SHVPMJMQXQFFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38571265
• LogD (pH = 7.4): 1.3755355
• Log P: 2.4334855
• Molar Refractivity: 116.0029 cm^3
• Polarizability: 46.41351 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -4.92
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8