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

• ChemBase编号: 423037
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)F)CCC2)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-4-3-17(20(23)11-19)13-26-9-2-7-22(14-26)8-5-21(28)27(15-22)10-6-18-12-24-16-25-18/h3-4,11-12,16H,2,5-10,13-15H2,1H3,(H,24,25)
• InChIKey: PNGUXZGKWLUHEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2169318
• LogD (pH = 7.4): 1.2544616
• Log P: 1.8646117
• 摩尔折射率: 110.033 cm^3
• 极化性: 42.296406 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6