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

• ChemBase ID: 621401
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)O)CC2)CCc1nc[nH]c1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O3/c27-19-3-1-17(2-4-19)13-21(29)25-11-8-22(9-12-25)7-5-20(28)26(15-22)10-6-18-14-23-16-24-18/h1-4,14,16,27H,5-13,15H2,(H,23,24)
• InChIKey: AMTDNOFVNDXCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0321948
• LogD (pH = 7.4): 0.7014265
• Log P: 0.7568694
• Molar Refractivity: 109.8688 cm^3
• Polarizability: 42.251022 Å^3
• Polar Surface Area: 89.53 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: 0.72
• LOG S: -2.12
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5