2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 645846
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: C1(=O)OC2(CCN(Cc3c(C#N)cccc3)CC2)CO1
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C15H16N2O3/c16-9-12-3-1-2-4-13(12)10-17-7-5-15(6-8-17)11-19-14(18)20-15/h1-4H,5-8,10-11H2
• InChIKey: UBSMJBKXOFSUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 2-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14084959
• LogD (pH = 7.4): 1.517004
• Log P: 1.9014587
• 摩尔折射率: 72.7423 cm^3
• 极化性: 28.427319 Å^3
• 极化表面积: 62.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.23
• 极化表面积: 62.56 Å^2
• 可自由旋转的化学键: 2