3-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile

• ChemBase编号: 715043
• 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)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H20N2O2/c18-12-14-3-1-4-15(11-14)13-19-9-8-17(6-2-10-21-17)7-5-16(19)20/h1,3-4,11H,2,5-10,13H2
• InChIKey: MJJHVLYVPZUUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile
• IUPAC传统名: 3-({9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}methyl)benzonitrile
• 别名: 3-[(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: 31.012909 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