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

• ChemBase编号: 682035
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(N(CCN(C1)Cc1ccc(C#N)cc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C21H30N4O2/c1-23-11-12-24(16-19-5-3-18(15-22)4-6-19)17-21(23)8-7-20(26)25(10-9-21)13-14-27-2/h3-6H,7-14,16-17H2,1-2H3
• InChIKey: KRDHLUNVPJGYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzonitrile
• 别名: 4-{[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): -2.0319815
• LogD (pH = 7.4): -0.3726582
• Log P: 1.0869201
• 摩尔折射率: 107.0267 cm^3
• 极化性: 41.432594 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