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

• ChemBase ID: 608585
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H28N4O2/c26-19-4-1-3-17(11-19)13-24-9-2-7-21(14-24)8-5-20(27)25(15-21)10-6-18-12-22-16-23-18/h1,3-4,11-12,16,26H,2,5-10,13-15H2,(H,22,23)
• InChIKey: GOLLHLLENKCRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.47246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.012634
• LogD (pH = 7.4): 0.48287976
• Log P: 1.3296586
• Molar Refractivity: 105.3343 cm^3
• Polarizability: 40.712616 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5