1-butyl-4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 670570
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CC(C1)O)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CC(C1)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-3-9-20-10-11-22(19(26)18(20)25)16(14-7-5-4-6-8-14)17(24)21-12-15(23)13-21/h4-8,15-16,23H,2-3,9-13H2,1H3
• InChIKey: VFSMLOJAXJZHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(3-hydroxyazetidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 14.755649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42240387
• LogD (pH = 7.4): 0.42240387
• Log P: 0.42240387
• 摩尔折射率: 95.626 cm^3
• 极化性: 37.094303 Å^3
• 极化表面积: 81.16 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: -0.17
• LOG S: -2.57
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6