ethyl 4-(2-oxo-1-phenylpyrrolidine-3-amido)piperidine-1-carboxylate

• ChemBase编号: 402434
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(CCC1C(=O)NC1CCN(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-26-19(25)21-11-8-14(9-12-21)20-17(23)16-10-13-22(18(16)24)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,23)
• InChIKey: ZEEFTQOQYMHCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-oxo-1-phenylpyrrolidine-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-oxo-1-phenylpyrrolidine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.116364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6832371
• LogD (pH = 7.4): 0.6832363
• Log P: 0.6832371
• 摩尔折射率: 96.0373 cm^3
• 极化性: 37.15694 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.85
• LOG S: -4.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3