9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 617770
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H31N5O/c1-2-18-3-4-20(24-13-18)15-26-11-8-22(9-12-26)7-5-21(28)27(16-22)10-6-19-14-23-17-25-19/h3-4,13-14,17H,2,5-12,15-16H2,1H3,(H,23,25)
• InChIKey: TVGLVXCSLJGUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4480966
• LogD (pH = 7.4): 0.9999102
• Log P: 1.5454632
• Molar Refractivity: 110.4705 cm^3
• Polarizability: 42.816265 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -1.76
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6