ethyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate

• ChemBase ID: 502739
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)OCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCOC(=O)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O3/c1-3-26-18(25)12-22-8-4-6-19(13-22)7-5-17(24)23(14-19)11-16-10-20-15(2)9-21-16/h9-10H,3-8,11-14H2,1-2H3
• InChIKey: VXORQMNAZGSEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate
• Synonyms: ethyl {8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4982083
• LogD (pH = 7.4): -0.36343598
• Log P: -0.2867241
• Molar Refractivity: 96.9666 cm^3
• Polarizability: 38.145638 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -2.59
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6