4-({9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase编号: 598135
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C#N)cc1)CCC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C24H28N4O/c25-16-20-5-7-21(8-6-20)17-27-14-3-11-24(18-27)12-9-23(29)28(19-24)15-10-22-4-1-2-13-26-22/h1-2,4-8,13H,3,9-12,14-15,17-19H2
• InChIKey: AYHLZWHQNWCQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC传统名: 4-({9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• 别名: 4-{[9-oxo-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undec-2-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27778795
• LogD (pH = 7.4): 1.5178874
• Log P: 2.6364748
• 摩尔折射率: 113.9633 cm^3
• 极化性: 44.234066 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.89
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5