6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 669924
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(c(c(c2)C)C#N)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C19H26N4O2/c1-14-11-17(21-15(2)16(14)12-20)23-8-6-19(13-23)5-4-7-22(18(19)24)9-10-25-3/h11H,4-10,13H2,1-3H3
• InChIKey: DGHYYLPJTVPEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8212011
• LogD (pH = 7.4): 1.863331
• Log P: 1.863896
• 摩尔折射率: 97.6539 cm^3
• 极化性: 36.64262 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: 2.0
• LOG S: -3.67
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4