methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 569775
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc2c1cccn2)C(=O)OC
• InChI: InChI=1S/C23H27N3O4/c1-3-14-30-26-21(27)15-19(22(28)29-2)23(26)9-12-25(13-10-23)16-17-6-4-8-20-18(17)7-5-11-24-20/h3-8,11,19H,1,9-10,12-16H2,2H3
• InChIKey: MFVXORKVFBYFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-2-oxo-8-(5-quinolinylmethyl)-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): -1.1993244
• LogD (pH = 7.4): 0.47991884
• Log P: 1.8836682
• Molar Refractivity: 112.3971 cm^3
• Polarizability: 45.211998 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: 1.87
• LOG S: -3.78
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7