2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 578079
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C#N)cccc1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C23H33N5O2/c1-2-25-11-13-26(14-12-25)15-16-28-19-23(30-22(28)29)7-9-27(10-8-23)18-21-6-4-3-5-20(21)17-24/h3-6H,2,7-16,18-19H2,1H3
• InChIKey: XLTFTDBDWVFDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.061324
• LogD (pH = 7.4): 0.24283083
• Log P: 1.6185462
• 摩尔折射率: 118.4066 cm^3
• 极化性: 45.914726 Å^3
• 极化表面积: 63.05 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6