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

• ChemBase编号: 735606
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-20-7-10-22(16-26(20)12-8-19-14-23-17-24-19)9-4-11-25(15-22)21(28)13-18-5-2-1-3-6-18/h1-3,5-6,14,17H,4,7-13,15-16H2,(H,23,24)
• InChIKey: BOANFAFZCVIDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-phenylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-phenylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(phenylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4273213
• LogD (pH = 7.4): 1.1643363
• Log P: 1.2163421
• 摩尔折射率: 107.7339 cm^3
• 极化性: 41.634956 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5