2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one

• ChemBase编号: 338110
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: C1(C2(C1)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1CCCCC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O2/c30-24(19-21-7-3-1-4-8-21)28-13-11-26(12-14-28)20-23(26)25(31)29-17-15-27(16-18-29)22-9-5-2-6-10-22/h2,5-6,9-10,21,23H,1,3-4,7-8,11-20H2
• InChIKey: BAPRAEWFMHPAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethanone
• 别名: 6-(cyclohexylacetyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2906194
• LogD (pH = 7.4): 3.2942216
• Log P: 3.2942677
• 摩尔折射率: 123.8042 cm^3
• 极化性: 47.802254 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4