2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile

• ChemBase编号: 650477
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C12(CCN(Cc3c(C#N)cccc3)CC1)OCCCC2O
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H22N2O2/c18-12-14-4-1-2-5-15(14)13-19-9-7-17(8-10-19)16(20)6-3-11-21-17/h1-2,4-5,16,20H,3,6-11,13H2
• InChIKey: XSSOFPZOZASJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC传统名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• 别名: 2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49103147
• LogD (pH = 7.4): 1.1157582
• Log P: 1.4311562
• 摩尔折射率: 82.1909 cm^3
• 极化性: 31.949892 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2