ethyl 4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 857541
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-26-19(25)21-10-8-20(9-11-21)18(24)14-22-13-16(12-17(22)23)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
• InChIKey: UZDYCLPCMVDMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 19.452404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3113494
• LogD (pH = 7.4): 0.3113494
• Log P: 0.3113494
• 摩尔折射率: 96.1149 cm^3
• 极化性: 37.167835 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5