ethyl 4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 556316
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)C(C(=O)N2CCN(C(=O)OCC)CC2)CCN1c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-2-25-18(24)20-12-10-19(11-13-20)16(22)15-8-9-21(17(15)23)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: NTIORXMCOHNBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.061233
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7272266
• LogD (pH = 7.4): 0.72722566
• Log P: 0.7272266
• 摩尔折射率: 91.533 cm^3
• 极化性: 35.32365 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.83
• LOG S: -2.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2