3-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile

• ChemBase编号: 661968
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(N(CCN(C1)Cc1cc(C#N)ccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C21H30N4O2/c1-23-10-11-24(16-19-5-3-4-18(14-19)15-22)17-21(23)7-6-20(26)25(9-8-21)12-13-27-2/h3-5,14H,6-13,16-17H2,1-2H3
• InChIKey: FFAMUHPRKNHWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• 别名: 3-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0071332
• LogD (pH = 7.4): -0.33339378
• Log P: 1.0869201
• 摩尔折射率: 107.0267 cm^3
• 极化性: 41.432644 Å^3
• 极化表面积: 59.81 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5