2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 825885
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nc(C)c(cc2C#N)C)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15-12-17(13-21)19(22-16(15)2)23-9-6-20(7-10-23)5-4-18(26)24(14-20)8-3-11-25/h12,25H,3-11,14H2,1-2H3
• InChIKey: ZKDKJQAYGQJUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-5,6-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): 1.2022378
• LogD (pH = 7.4): 1.2132217
• Log P: 1.2133636
• 摩尔折射率: 102.3173 cm^3
• 极化性: 38.410137 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: 1.62
• LOG S: -3.45
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4