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

• ChemBase ID: 524878
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CCC(c1ccccc1)C)C(=O)OC
• InChI: InChI=1S/C23H32N2O4/c1-4-16-29-25-21(26)17-20(22(27)28-3)23(25)11-14-24(15-12-23)13-10-18(2)19-8-6-5-7-9-19/h4-9,18,20H,1,10-17H2,2-3H3
• InChIKey: LOEBXIAMHVKPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-8-(3-phenylbutyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-8-(3-phenylbutyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-2-oxo-8-(3-phenylbutyl)-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): -0.5565747
• LogD (pH = 7.4): 0.91130483
• Log P: 2.7462626
• Molar Refractivity: 112.3804 cm^3
• Polarizability: 44.0526 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -5.04
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9