2-{3,9-diazaspiro[5.5]undecan-3-yl}-N-(2-ethylphenyl)-2-oxoacetamide

• ChemBase编号: 780334
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(C(=O)N1CCC2(CC1)CCNCC2)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H27N3O2/c1-2-15-5-3-4-6-16(15)21-17(23)18(24)22-13-9-19(10-14-22)7-11-20-12-8-19/h3-6,20H,2,7-14H2,1H3,(H,21,23)
• InChIKey: AGWOLZBNQFRFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,9-diazaspiro[5.5]undecan-3-yl}-N-(2-ethylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{3,9-diazaspiro[5.5]undecan-3-yl}-N-(2-ethylphenyl)-2-oxoacetamide
• 别名: 2-(3,9-diazaspiro[5.5]undec-3-yl)-N-(2-ethylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.367192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1644666
• LogD (pH = 7.4): -0.6902994
• Log P: 1.8259587
• 摩尔折射率: 96.3696 cm^3
• 极化性: 36.66382 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3