ethyl 1-[(2S)-5-oxopyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 435319
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)[C@H]1NC(=O)CC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H30N2O4/c1-2-28-21(27)22(12-6-9-17-7-4-3-5-8-17)13-15-24(16-14-22)20(26)18-10-11-19(25)23-18/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: MRTDMVCXEDESPG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2S)-5-oxopyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2S)-5-oxopyrrolidine-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(5-oxo-L-prolyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.377254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3500762
• LogD (pH = 7.4): 2.3500361
• Log P: 2.3500767
• 摩尔折射率: 106.002 cm^3
• 极化性: 41.454586 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6