methyl 8-[(2E)-2-methylbut-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 331281
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)C/C(=C/C)/C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C/C(=C/C)/C)C(=O)OC
• InChI: InChI=1S/C18H28N2O4/c1-5-11-24-20-16(21)12-15(17(22)23-4)18(20)7-9-19(10-8-18)13-14(3)6-2/h5-6,15H,1,7-13H2,2-4H3/b14-6+
• InChIKey: HRSVLPHEQSIUHT-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(2E)-2-methylbut-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(2E)-2-methylbut-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-[(2E)-2-methyl-2-buten-1-yl]-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): -1.4556713
• LogD (pH = 7.4): 0.30568728
• Log P: 1.3627865
• Molar Refractivity: 92.9814 cm^3
• Polarizability: 36.14743 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.67
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7