2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 457984
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CC3(C(=O)N(CCC3)CCOC)CC2)nc(c(cc1C#N)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(C)c(cc1C#N)C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-16(12-20)17(21-15(14)2)23-8-6-19(13-23)5-4-7-22(18(19)24)9-10-25-3/h11H,4-10,13H2,1-3H3
• InChIKey: QPWPEPOABVRYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8530266
• LogD (pH = 7.4): 1.8637575
• Log P: 1.863896
• 摩尔折射率: 97.6539 cm^3
• 极化性: 36.643646 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4