6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridine-3-carbonitrile

• ChemBase编号: 51558
• 分子式: C17H26FN3OSi
• 平均质量: 335.4917432
• 单一同位素质量: 335.18291722
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)C#N
• Canonical SMILES: N#Cc1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H26FN3OSi/c1-17(2,3)23(4,5)22-12-13-8-9-21(11-13)15-7-6-14(10-19)16(18)20-15/h6-7,13H,8-9,11-12H2,1-5H3
• InChIKey: AWORSJZNQVJMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridine-3-carbonitrile
• IUPAC传统名: 6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridine-3-carbonitrile
• 别名: 6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinonitrile; 6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoronicotinonitrile; 6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinonitrile

登记号

• MDL号: MFCD15530256
• PubChem SID: 162056321
• PubChem CID: 46318073

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.299
• LogD (pH = 7.4): 4.299
• Log P: 4.299
• 摩尔折射率: 89.2865 cm^3
• 极化性: 35.23041 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C17H26FN3OSi

详细说明

Sigma Aldrich - ADE000097

Other Notes
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