9-oxo-N-propyl-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 521136
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCC)CCC2)Cc1ccncc1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-2-9-21-18(25)22-12-3-7-19(14-22)8-4-17(24)23(15-19)13-16-5-10-20-11-6-16/h5-6,10-11H,2-4,7-9,12-15H2,1H3,(H,21,25)
• InChIKey: KQXBXJHCKPMIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-propyl-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 9-oxo-N-propyl-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 9-oxo-N-propyl-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.310276 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.20378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6241714
• LogD (pH = 7.4): 0.7321566
• Log P: 0.73377615
• Molar Refractivity: 96.5691 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -1.56