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

• ChemBase编号: 366952
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H26N2O4/c1-26-16-7-3-2-6-15(16)8-11-21-17(23)14-22-18(24)12-20(13-19(22)25)9-4-5-10-20/h2-3,6-7H,4-5,8-14H2,1H3,(H,21,23)
• InChIKey: KORDJFLJDLTJSC-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-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.326112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4374306
• LogD (pH = 7.4): 1.4374306
• Log P: 1.4374306
• 摩尔折射率: 96.8369 cm^3
• 极化性: 37.837864 Å^3
• 极化表面积: 75.71 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: 2.83
• LOG S: -4.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6