4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 369276
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C18H23N3O/c1-2-21-14-18(11-17(21)22)7-9-20(10-8-18)13-16-5-3-15(12-19)4-6-16/h3-6H,2,7-11,13-14H2,1H3
• InChIKey: ABSYEQWGHNBTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2849859
• LogD (pH = 7.4): 0.47072798
• Log P: 1.5675215
• 摩尔折射率: 87.632 cm^3
• 极化性: 33.690895 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3