ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 825462
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(C2(C1)CCN(C(=O)C1=CCCC1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H31N3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)17-15-21(17)7-9-22(10-8-21)18(25)16-5-3-4-6-16/h5,17H,2-4,6-15H2,1H3
• InChIKey: FPOWKUISWQWDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(1-cyclopenten-1-ylcarbonyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8233556
• LogD (pH = 7.4): 0.8233585
• Log P: 0.82335854
• 摩尔折射率: 105.6489 cm^3
• 极化性: 40.61377 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.08
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2