8-[(2,5-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560922
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ccc(c1)F)F)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)F
• InChI: InChI=1S/C21H26F2N4O/c22-17-2-3-19(23)16(10-17)12-26-8-1-6-21(13-26)7-4-20(28)27(14-21)9-5-18-11-24-15-25-18/h2-3,10-11,15H,1,4-9,12-14H2,(H,24,25)
• InChIKey: WYMHTTHCEMKFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,5-difluorobenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6099933
• LogD (pH = 7.4): 1.7620773
• Log P: 2.164985
• 摩尔折射率: 103.7862 cm^3
• 极化性: 39.465614 Å^3
• 极化表面积: 52.23 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: 2.06
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5