9-oxo-N-(propan-2-yl)-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 511825
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: CC(NC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)21-18(25)22-10-4-7-19(13-22)8-6-17(24)23(14-19)12-16-5-3-9-20-11-16/h3,5,9,11,15H,4,6-8,10,12-14H2,1-2H3,(H,21,25)
• InChIKey: MTFVLTYHFZVIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(propan-2-yl)-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-isopropyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-isopropyl-9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5555536
• LogD (pH = 7.4): 0.62681913
• Log P: 0.62782884
• Molar Refractivity: 96.4639 cm^3
• Polarizability: 37.310528 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -1.4
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3