9-(2-hydroxy-4-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 790088
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O3/c1-16-2-3-18(19(27)12-16)21(29)25-10-7-22(8-11-25)6-4-20(28)26(14-22)9-5-17-13-23-15-24-17/h2-3,12-13,15,27H,4-11,14H2,1H3,(H,23,24)
• InChIKey: GMFQXAFKAOIERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2863655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1503868
• LogD (pH = 7.4): 1.8345511
• Log P: 1.7994846
• Molar Refractivity: 110.8586 cm^3
• Polarizability: 41.96541 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.29
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4