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

• ChemBase编号: 627697
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(c(c(c1)C)C#N)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C19H26N4O2/c1-14-11-17(21-15(2)16(14)12-20)22-7-5-19(6-8-22)4-3-18(25)23(13-19)9-10-24/h11,24H,3-10,13H2,1-2H3
• InChIKey: MDUOEIRTEDFDMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1097431
• LogD (pH = 7.4): 1.1528254
• Log P: 1.1534039
• 摩尔折射率: 97.4519 cm^3
• 极化性: 36.571285 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.37
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3