N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 571898
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCCc1nc[nH]c1
• InChI: InChI=1S/C15H21N3O3/c19-13-8-12(15(21-13)5-2-1-3-6-15)14(20)17-7-4-11-9-16-10-18-11/h9-10,12H,1-8H2,(H,16,18)(H,17,20)
• InChIKey: CWYYHGZXLFFNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.099724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1966364
• LogD (pH = 7.4): 0.5404368
• Log P: 0.5924637
• 摩尔折射率: 75.7613 cm^3
• 极化性: 29.802336 Å^3
• 极化表面积: 84.08 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: -0.32
• LOG S: -2.36
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4