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

• ChemBase编号: 372976
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• 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/C22H34N4O2/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/h14,17-18H,1-13,15-16H2,(H,23,24)
• InChIKey: FRWPTSGIBIFUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclohexylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-cyclohexylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(cyclohexylacetyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8950833
• LogD (pH = 7.4): 1.6321001
• Log P: 1.684106
• 摩尔折射率: 108.7893 cm^3
• 极化性: 42.367447 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: 2.46
• LOG S: -4.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5