ethyl 4-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 835621
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H27N3O5S/c1-2-32-23(31)26-12-10-25(11-13-26)20(28)15-24(18-7-4-3-5-8-18)16-21(29)27(22(24)30)17-19-9-6-14-33-19/h3-9,14H,2,10-13,15-17H2,1H3
• InChIKey: BXEHEYVYUQYDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9152129
• LogD (pH = 7.4): 1.915213
• Log P: 1.915213
• 摩尔折射率: 122.4266 cm^3
• 极化性: 47.360256 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.4
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5