2-[2-(1H-imidazol-4-yl)ethyl]-N-(4-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 718252
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c1-17-2-4-18(5-3-17)25-21(29)26-12-9-22(10-13-26)8-6-20(28)27(15-22)11-7-19-14-23-16-24-19/h2-5,14,16H,6-13,15H2,1H3,(H,23,24)(H,25,29)
• InChIKey: BXTBVAAHMKIVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-N-(4-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-N-(4-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-N-(4-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85819453
• LogD (pH = 7.4): 1.5952092
• Log P: 1.6472152
• Molar Refractivity: 113.339 cm^3
• Polarizability: 42.688416 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.26
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4