2-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile

• ChemBase编号: 487172
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H20N2O2/c18-12-14-4-1-2-5-15(14)13-19-10-9-17(7-3-11-21-17)8-6-16(19)20/h1-2,4-5H,3,6-11,13H2
• InChIKey: IOTSPRXXOGHJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile
• IUPAC传统名: 2-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile
• 别名: 2-[(9-oxo-1-oxa-8-azaspiro[4.6]undec-8-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6269535
• LogD (pH = 7.4): 1.6269536
• Log P: 1.6269536
• 摩尔折射率: 80.4985 cm^3
• 极化性: 31.013235 Å^3
• 极化表面积: 53.33 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.76
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 2