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

• ChemBase编号: 449194
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C12(N(CCN(C1)Cc1ccc(C#N)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H28N4O/c1-3-24-11-10-20(9-8-19(24)25)16-23(13-12-22(20)2)15-18-6-4-17(14-21)5-7-18/h4-7H,3,8-13,15-16H2,1-2H3
• InChIKey: RMNCNFVPMMNAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzonitrile
• IUPAC传统名: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzonitrile
• 别名: 4-[(9-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6281983
• LogD (pH = 7.4): 0.03112483
• Log P: 1.4907037
• 摩尔折射率: 100.7318 cm^3
• 极化性: 38.903416 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3