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

• ChemBase ID: 762920
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCC)CC2)CCc1cnccc1
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-2-21-18(25)22-12-8-19(9-13-22)7-5-17(24)23(15-19)11-6-16-4-3-10-20-14-16/h3-4,10,14H,2,5-9,11-13,15H2,1H3,(H,21,25)
• InChIKey: FBFNTNSDSUWOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.2531267
• LogD (pH = 7.4): 0.34270218
• Log P: 0.34400752
• Molar Refractivity: 96.9541 cm^3
• Polarizability: 37.31243 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.425204
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.23
• LOG S: -1.46
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1