2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 483173
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-13-18(14-22)20(23-17(16)2)25-9-7-21(8-10-25)6-5-19(27)26(15-21)12-11-24(3)4/h13H,5-12,15H2,1-4H3
• InChIKey: CGLGJEBJGGTUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0036521
• LogD (pH = 7.4): 0.76264524
• Log P: 1.8621504
• 摩尔折射率: 109.1787 cm^3
• 极化性: 41.149086 Å^3
• 极化表面积: 63.47 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: 2.19
• LOG S: -4.03
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4