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

• ChemBase编号: 744898
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC(O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-10-15(2)22-19(17(14)11-21)23-8-6-20(7-9-23)5-4-18(26)24(13-20)12-16(3)25/h10,16,25H,4-9,12-13H2,1-3H3
• InChIKey: VJQZOZNVXMMFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5238782
• LogD (pH = 7.4): 1.5693662
• Log P: 1.5699788
• 摩尔折射率: 101.8707 cm^3
• 极化性: 38.410072 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: 1.75
• LOG S: -3.56
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3