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

• ChemBase编号: 636503
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CO)CC2)CCc1nc[nH]c1
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C16H24N4O3/c21-10-15(23)19-7-4-16(5-8-19)3-1-14(22)20(11-16)6-2-13-9-17-12-18-13/h9,12,21H,1-8,10-11H2,(H,17,18)
• InChIKey: DRPUUFRUKLTMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-glycoloyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.989739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.380174
• LogD (pH = 7.4): -1.6431593
• Log P: -1.5911531
• 摩尔折射率: 84.8682 cm^3
• 极化性: 32.718124 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.94
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4