2-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

• ChemBase编号: 532248
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C1(C2(C1)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1CCCCC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H36N4O2/c30-23(18-20-6-2-1-3-7-20)28-12-9-25(10-13-28)19-21(25)24(31)29-16-14-27(15-17-29)22-8-4-5-11-26-22/h4-5,8,11,20-21H,1-3,6-7,9-10,12-19H2
• InChIKey: HCLQWLVKVLRADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-(cyclohexylacetyl)-1-{[4-(2-pyridinyl)-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): 1.8040128
• LogD (pH = 7.4): 2.6291168
• Log P: 2.671053
• 摩尔折射率: 121.9608 cm^3
• 极化性: 46.9046 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -4.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4