2-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile

• ChemBase编号: 463187
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(N(CCN(C1)Cc1c(C#N)cccc1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccccc1C#N
• InChI: InChI=1S/C20H28N4O2/c1-22-10-11-23(15-18-5-3-2-4-17(18)14-21)16-20(22)7-6-19(26)24(9-8-20)12-13-25/h2-5,25H,6-13,15-16H2,1H3
• InChIKey: SSFBDHJWMLVTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• 别名: 2-{[9-(2-hydroxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5771418
• LogD (pH = 7.4): -0.86948067
• Log P: 0.44379368
• 摩尔折射率: 102.2755 cm^3
• 极化性: 39.518658 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.45
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4