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

• ChemBase ID: 509298
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccncc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccncc1)C(=O)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-12-26-22-17(23)13-16(18(24)25-2)19(22)6-10-21(11-7-19)14-15-4-8-20-9-5-15/h3-5,8-9,16H,1,6-7,10-14H2,2H3
• InChIKey: OQDVGHMPBMSJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-2-oxo-8-(4-pyridinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9017859
• LogD (pH = 7.4): -0.14291096
• Log P: 0.5083411
• Molar Refractivity: 96.3189 cm^3
• Polarizability: 37.72501 Å^3
• Polar Surface Area: 71.97 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: 0.51
• LOG S: -0.96
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7