2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 753153
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1C(=O)CC2(CC1=O)CCCC2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3/c20-15-5-3-14(4-6-15)7-10-21-16(23)13-22-17(24)11-19(12-18(22)25)8-1-2-9-19/h3-6H,1-2,7-13H2,(H,21,23)
• InChIKey: AVJQEGVEIPCBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.758114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7378038
• LogD (pH = 7.4): 1.7378038
• Log P: 1.7378038
• 摩尔折射率: 90.5901 cm^3
• 极化性: 35.010063 Å^3
• 极化表面积: 66.48 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: 2.96
• LOG S: -4.25
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5