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

• ChemBase编号: 375494
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H25FN4O2/c22-17-4-2-16(3-5-17)20(28)26-10-1-8-21(14-26)9-6-19(27)25(13-21)11-7-18-12-23-15-24-18/h2-5,12,15H,1,6-11,13-14H2,(H,23,24)
• InChIKey: FTKWWFITKHTTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-fluorobenzoyl)-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): 0.58985776
• LogD (pH = 7.4): 1.3268728
• Log P: 1.3788787
• 摩尔折射率: 103.8989 cm^3
• 极化性: 39.27465 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: 0.8
• LOG S: -2.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4