ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 794054
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C23H33N3O5/c1-3-31-23(29)25-14-11-20(12-15-25)26-19(8-9-21(26)27)10-13-24-16-17-4-6-18(7-5-17)22(28)30-2/h4-7,19-20,24H,3,8-16H2,1-2H3
• InChIKey: IRTPUQADVICOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[2-(2-{[4-(methoxycarbonyl)benzyl]amino}ethyl)-5-oxo-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8003899
• LogD (pH = 7.4): -0.63211966
• Log P: 1.3571398
• 摩尔折射率: 117.147 cm^3
• 极化性: 45.57486 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.34
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7