ethyl 4-[2-(4-benzyl-2-oxopyrrolidin-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 857949
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-2-27-20(26)22-10-8-21(9-11-22)19(25)15-23-14-17(13-18(23)24)12-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3
• InChIKey: QTCWCUZRVVNUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.452892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.755918
• LogD (pH = 7.4): 0.7559181
• Log P: 0.7559181
• 摩尔折射率: 100.7159 cm^3
• 极化性: 39.002926 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6