2-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzonitrile

• ChemBase编号: 565272
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(C#N)cccc1)CC2)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C17H21N5O/c1-21(2)16-19-15(23)17(20-16)7-9-22(10-8-17)12-14-6-4-3-5-13(14)11-18/h3-6H,7-10,12H2,1-2H3,(H,19,20,23)
• InChIKey: CALXZZJCWAJDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzonitrile
• 别名: 2-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.426816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.287682
• LogD (pH = 7.4): 0.62893766
• Log P: 0.99471575
• 摩尔折射率: 89.1197 cm^3
• 极化性: 33.71293 Å^3
• 极化表面积: 71.73 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: 0.78
• LOG S: -2.4
• 极化表面积: 71.73 Å^2
• 可自由旋转的化学键: 3