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

• ChemBase编号: 392862
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c23-15-18-8-4-5-9-19(18)16-25-12-10-22(11-13-25)14-20(21(26)24-22)17-6-2-1-3-7-17/h1-9,20H,10-14,16H2,(H,24,26)
• InChIKey: GNPZZDIGNSJZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.649136
• LogD (pH = 7.4): 2.281315
• Log P: 2.628325
• 摩尔折射率: 102.6023 cm^3
• 极化性: 39.614246 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.43
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 3