6-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 671343
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(c(c(c1)C)C#N)C)CC2)C1CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26N4O/c1-14-11-18(22-15(2)17(14)12-21)23-9-7-20(8-10-23)6-5-19(25)24(13-20)16-3-4-16/h11,16H,3-10,13H2,1-2H3
• InChIKey: RFJALHMHPRCEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2654095
• LogD (pH = 7.4): 2.308492
• Log P: 2.3090703
• 摩尔折射率: 98.3708 cm^3
• 极化性: 37.052536 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.19
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2