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1228666-50-9 分子结构
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1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethan-1-one

ChemBase编号:51633
分子式:C18H29FN2O2Si
平均质量:352.5189632
单一同位素质量:352.19823293
SMILES和InChIs

SMILES:
c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C18H29FN2O2Si/c1-13(22)15-7-8-16(20-17(15)19)21-10-9-14(11-21)12-23-24(5,6)18(2,3)4/h7-8,14H,9-12H2,1-6H3
InChIKey:
NVDAGQQCTAXALU-UHFFFAOYSA-N

引用这个纪录

CBID:51633 http://www.chembase.cn/molecule-51633.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethan-1-one
IUPAC传统名
1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethanone
别名
1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone
1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone
1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone
CAS号
1228666-50-9
MDL号
MFCD15530304
PubChem SID
162056396
PubChem CID
46318167

理论计算性质

理论计算性质

JChem
Acid pKa 15.283351  质子受体
质子供体 LogD (pH = 5.5) 3.7924998 
LogD (pH = 7.4) 3.7925  Log P 3.7925 
摩尔折射率 93.9677 cm3 极化性 37.13776 Å3
极化表面积 42.43 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

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TSCA收录
false expand 查看数据来源
纯度
97% expand 查看数据来源
Empirical Formula (Hill Notation)
C18H29FN2O2Si expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  ADE000822 external link
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参考文献

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专利

专利

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