6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 408689
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(c(c(c1)C)C#N)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCC1=O)CCN(CC2)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C20H28N4O2/c1-15-12-18(22-16(2)17(15)13-21)23-9-6-20(7-10-23)5-4-19(26)24(14-20)8-3-11-25/h12,25H,3-11,14H2,1-2H3
• InChIKey: ZYMZDFKQGBLBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1697028
• LogD (pH = 7.4): 1.2127851
• Log P: 1.2133636
• 摩尔折射率: 102.3173 cm^3
• 极化性: 38.409107 Å^3
• 极化表面积: 80.46 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: 1
• Log P: 1.86
• LOG S: -3.65
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4