methyl 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 325766
• Molecular Formular: C24H27ClN2O5
• Molecular Mass: 458.93458
• Monoisotopic Mass: 458.16084965
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C24H27ClN2O5/c1-3-14-31-27-22(28)15-19(23(29)30-2)24(27)10-12-26(13-11-24)16-17-8-9-21(32-17)18-6-4-5-7-20(18)25/h3-9,19H,1,10-16H2,2H3
• InChIKey: OQCURPWOFMFUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-{[5-(2-chlorophenyl)-2-furyl]methyl}-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): 0.24706838
• LogD (pH = 7.4): 2.0192454
• Log P: 2.9575312
• Molar Refractivity: 120.6852 cm^3
• Polarizability: 48.30731 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: 3.55
• LOG S: -5.58
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8