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

• ChemBase ID: 658133
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1ccccc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)COc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c27-20-6-8-22(16-26(20)11-7-18-14-23-17-24-18)9-12-25(13-10-22)21(28)15-29-19-4-2-1-3-5-19/h1-5,14,17H,6-13,15-16H2,(H,23,24)
• InChIKey: RYTLOZNHHDNTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.101676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04602225
• LogD (pH = 7.4): 0.6909926
• Log P: 0.7429984
• Molar Refractivity: 109.1281 cm^3
• Polarizability: 42.324966 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -3.02