8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 479864
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H31N5O/c1-2-18-4-5-20(24-12-18)14-26-10-3-8-22(15-26)9-6-21(28)27(16-22)11-7-19-13-23-17-25-19/h4-5,12-13,17H,2-3,6-11,14-16H2,1H3,(H,23,25)
• InChIKey: PLKZVQYZLQJKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1767156
• LogD (pH = 7.4): 1.2345593
• Log P: 1.7013706
• Molar Refractivity: 110.3165 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: 1.39
• LOG S: -1.87
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6