butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase ID: 849104
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)OCCCC)CC2)N1CCN(CC1)C
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)N=C(NC2=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N5O3/c1-3-4-13-25-16(24)22-7-5-17(6-8-22)14(23)18-15(19-17)21-11-9-20(2)10-12-21/h3-13H2,1-2H3,(H,18,19,23)
• InChIKey: GDUGNJKMWIEQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC Traditional name: butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• Synonyms: butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.009135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.683795
• LogD (pH = 7.4): 0.19990633
• Log P: 0.43135053
• Molar Refractivity: 94.604 cm^3
• Polarizability: 36.406574 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.87
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 5