methyl 8-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 514547
• Molecular Formular: C23H32N2O6
• Molecular Mass: 432.50998
• Monoisotopic Mass: 432.22603675
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)OCC)OC)C(=O)OC
• InChI: InChI=1S/C23H32N2O6/c1-5-13-31-25-21(26)15-18(22(27)29-4)23(25)9-11-24(12-10-23)16-17-7-8-19(28-3)20(14-17)30-6-2/h5,7-8,14,18H,1,6,9-13,15-16H2,2-4H3
• InChIKey: RQMJAOFPTBADAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-(3-ethoxy-4-methoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.59875387
• LogD (pH = 7.4): 1.1505519
• Log P: 1.767479
• Molar Refractivity: 116.1508 cm^3
• Polarizability: 45.50948 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.27
• LOG S: -4.29
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 10