2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide

• ChemBase编号: 548383
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O3/c1-2-3-16-26-17-18-27(24(30)23(26)29)21(19-12-8-7-9-13-19)22(28)25-20-14-10-5-4-6-11-15-20/h7-9,12-13,20-21H,2-6,10-11,14-18H2,1H3,(H,25,28)
• InChIKey: ZWIQVLZOFVFKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.311719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6889956
• LogD (pH = 7.4): 3.6889956
• Log P: 3.6889956
• 摩尔折射率: 116.952 cm^3
• 极化性: 45.64175 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.34
• LOG S: -6.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7