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

• ChemBase编号: 381394
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H24F2N4O2/c22-15-2-3-17(18(23)10-15)20(29)27-8-1-6-21(13-27)7-4-19(28)26(12-21)9-5-16-11-24-14-25-16/h2-3,10-11,14H,1,4-9,12-13H2,(H,24,25)
• InChIKey: UONXPBPHYAYMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,4-difluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,4-difluorobenzoyl)-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): 0.73255986
• LogD (pH = 7.4): 1.4695748
• Log P: 1.5215807
• 摩尔折射率: 104.1153 cm^3
• 极化性: 39.013283 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4