2-ethyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 592070
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COC(C(F)(F)F)c1ccccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C20H25F3N2O3/c1-2-24-14-19(12-16(24)26)8-10-25(11-9-19)17(27)13-28-18(20(21,22)23)15-6-4-3-5-7-15/h3-7,18H,2,8-14H2,1H3
• InChIKey: CUXLQKQYNFLNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.778564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7790611
• LogD (pH = 7.4): 1.7790613
• Log P: 1.7790613
• 摩尔折射率: 97.7553 cm^3
• 极化性: 37.062428 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6