8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 548827
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1cc(c(cc1)O)F)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(c(c1)F)O)C
• InChI: InChI=1S/C21H27FN2O3/c1-15(2)5-8-24-14-21(13-20(24)27)6-9-23(10-7-21)19(26)12-16-3-4-18(25)17(22)11-16/h3-5,11,25H,6-10,12-14H2,1-2H3
• InChIKey: XFVMJZPBYFDFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8912269
• LogD (pH = 7.4): 1.8513119
• Log P: 1.8917611
• 摩尔折射率: 102.8578 cm^3
• 极化性: 38.955086 Å^3
• 极化表面积: 60.85 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: 2.81
• LOG S: -3.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4