ethyl 4-[(4-chlorophenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 453728
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C23H29ClN2O4/c1-3-11-26-16-18(14-20(26)27)21(28)25-12-9-23(10-13-25,22(29)30-4-2)15-17-5-7-19(24)8-6-17/h3,5-8,18H,1,4,9-16H2,2H3
• InChIKey: SOCUUVLJQUWZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.708622
• LogD (pH = 7.4): 2.7086225
• Log P: 2.7086225
• 摩尔折射率: 115.9202 cm^3
• 极化性: 45.01142 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.02
• LOG S: -2.4
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6