N-{6-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-3-yl}-2,2-dimethylpropanamide

• ChemBase编号: 50531
• 分子式: C22H38ClN3O2Si
• 平均质量: 440.09452
• 单一同位素质量: 439.24218168
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CN1CC(CC1)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: Clc1nc(ccc1NC(=O)C(C)(C)C)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C22H38ClN3O2Si/c1-21(2,3)20(27)25-18-10-9-17(24-19(18)23)14-26-12-11-16(13-26)15-28-29(7,8)22(4,5)6/h9-10,16H,11-15H2,1-8H3,(H,25,27)
• InChIKey: WJGLSNQVINZTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-3-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{6-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-3-yl}-2,2-dimethylpropanamide
• 别名: N-(6-((3-((tert-Butyldimethylsilyloxy)methyl)pyrro lidin-1-yl)methyl)-2-chloropyridin-3-yl)pivalamide; N-(6-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-3-yl)pivalamide; N-(6-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-3-yl)pivalamide

登记号

• MDL号: MFCD13176631
• PubChem SID: 162055294
• PubChem CID: 46737898

理论计算性质

• Acid pKa: 11.626108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8118074
• LogD (pH = 7.4): 4.953426
• Log P: 5.0314
• 摩尔折射率: 120.0437 cm^3
• 极化性: 48.297523 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

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

• Empirical Formula (Hill Notation): C22H38ClN3O2Si

详细说明

Sigma Aldrich - ADE000716

Other Notes
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