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

• ChemBase ID: 573133
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-2-9-21-18(25)22-11-7-19(8-12-22)6-5-17(24)23(15-19)14-16-4-3-10-20-13-16/h3-4,10,13H,2,5-9,11-12,14-15H2,1H3,(H,21,25)
• InChIKey: FOJVEJOSJPGZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-propyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 3-oxo-N-propyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 3-oxo-N-propyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.505594
• LogD (pH = 7.4): 0.57685906
• Log P: 0.5778687
• Molar Refractivity: 96.7231 cm^3
• Polarizability: 37.310528 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -1.45
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4