1-(4-phenylpiperazine-1-carbonyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane

• ChemBase编号: 667947
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C1(C2(C1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-2-19-34-24-10-6-7-22(20-24)26(32)30-13-11-28(12-14-30)21-25(28)27(33)31-17-15-29(16-18-31)23-8-4-3-5-9-23/h2-10,20,25H,1,11-19,21H2
• InChIKey: ALLFBJBZGZEYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazine-1-carbonyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-phenylpiperazine-1-carbonyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane
• 别名: 6-[3-(allyloxy)benzoyl]-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4162693
• LogD (pH = 7.4): 3.4198709
• Log P: 3.419917
• 摩尔折射率: 134.3233 cm^3
• 极化性: 50.974842 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6