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

• ChemBase编号: 740018
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H30N4O5/c1-3-35-25(34)29-14-12-28(13-15-29)22(31)16-26(21-7-5-4-6-19(21)2)17-23(32)30(24(26)33)18-20-8-10-27-11-9-20/h4-11H,3,12-18H2,1-2H3
• InChIKey: KEERLCTXFZPNTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1886303
• LogD (pH = 7.4): 1.2964636
• Log P: 1.2980806
• 摩尔折射率: 128.421 cm^3
• 极化性: 49.5397 Å^3
• 极化表面积: 100.12 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.55
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 5