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

• ChemBase编号: 369754
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCCCC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H32N4O3/c1-2-3-11-27-13-19(26)23-9-4-7-20(14-23)8-5-18(25)24(15-20)10-6-17-12-21-16-22-17/h12,16H,2-11,13-15H2,1H3,(H,21,22)
• InChIKey: FUXFVSHHOANZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2572409
• LogD (pH = 7.4): 0.47977394
• Log P: 0.5317798
• 摩尔折射率: 103.339 cm^3
• 极化性: 40.124138 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8