ethyl 4-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 631854
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H35N3O5/c1-2-34-25(33)28-15-13-27(14-16-28)22(30)17-26(21-11-7-4-8-12-21)18-23(31)29(24(26)32)19-20-9-5-3-6-10-20/h4,7-8,11-12,20H,2-3,5-6,9-10,13-19H2,1H3
• InChIKey: OITVXJUHBCUHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3921416
• LogD (pH = 7.4): 2.3921418
• Log P: 2.3921418
• 摩尔折射率: 126.6691 cm^3
• 极化性: 49.396618 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: 4.49
• LOG S: -5.74
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5