2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}benzonitrile

• ChemBase编号: 836227
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H26N4O2/c1-3-23-11-10-20(9-8-18(23)25)15-24(13-12-22(20)2)19(26)17-7-5-4-6-16(17)14-21/h4-7H,3,8-13,15H2,1-2H3
• InChIKey: RUPOHHXBMSWVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1578727
• LogD (pH = 7.4): 0.48518717
• Log P: 0.84729934
• 摩尔折射率: 101.0609 cm^3
• 极化性: 38.372875 Å^3
• 极化表面积: 67.65 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: 0
• Log P: 0.45
• LOG S: -2.43
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 2