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

• ChemBase ID: 460200
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1occc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccco1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5/c1-3-10-25-20-16(21)12-15(17(22)23-2)18(20)6-8-19(9-7-18)13-14-5-4-11-24-14/h3-5,11,15H,1,6-10,12-13H2,2H3
• InChIKey: ATPOCTPKXQHWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-(furan-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-(furan-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-(2-furylmethyl)-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): -1.5921444
• LogD (pH = 7.4): 0.15929538
• Log P: 0.7862601
• Molar Refractivity: 90.8667 cm^3
• Polarizability: 35.521297 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.73
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7