N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 466762
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)CN1CC2(CC1=O)CCCC2)C
• InChI: InChI=1S/C21H30N2O3/c1-3-17-7-6-8-18(13-17)26-12-11-22(2)20(25)15-23-16-21(14-19(23)24)9-4-5-10-21/h6-8,13H,3-5,9-12,14-16H2,1-2H3
• InChIKey: BOCAIMFJTNLCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.489109
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5328844
• LogD (pH = 7.4): 2.5328844
• Log P: 2.5328844
• 摩尔折射率: 101.3187 cm^3
• 极化性: 39.511387 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7