N-[1-(2,5-dimethylphenyl)ethyl]-2-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 324784
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(=O)NC(c1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H26N4O3/c1-12-4-5-13(2)15(10-12)14(3)21-16(24)11-23-17(25)19(22-18(23)26)6-8-20-9-7-19/h4-5,10,14,20H,6-9,11H2,1-3H3,(H,21,24)(H,22,26)
• InChIKey: IOONGRRUSNUREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.507847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.511366
• LogD (pH = 7.4): -1.8140066
• Log P: 0.5257477
• 摩尔折射率: 98.0563 cm^3
• 极化性: 37.82677 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4