2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 843676
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nc(C)c(cc2C#N)C)CCC1=O
• InChI: InChI=1S/C19H26N4O/c1-4-22-13-19(6-5-17(22)24)7-9-23(10-8-19)18-16(12-20)11-14(2)15(3)21-18/h11H,4-10,13H2,1-3H3
• InChIKey: HBSLEYZIOFITLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.189188
• LogD (pH = 7.4): 2.200172
• Log P: 2.2003138
• 摩尔折射率: 95.9082 cm^3
• 极化性: 35.939735 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2