tert-butyl (4S)-4-(hexadec-2-ynoyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 154897
• 分子式: C26H45NO4
• 平均质量: 435.6398
• 单一同位素质量: 435.33485893
• SMILES: CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
• InChIKey: YGBSGZPIDCXNEH-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4S)-4-(hexadec-2-ynoyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4S)-4-(hexadec-2-ynoyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• 别名: 2,2-Dimethyl-4S-(1-oxo-2-hexadecyn-1-yl)-1,1-dimethylethyl ester-3-oxazolidinecarboxylic acid; SPHK1 Inhibitor 5C; SKI 5C

登记号

• CAS号: 120005-55-2
• MDL号: MFCD18428021
• PubChem SID: 162249035
• PubChem CID: 11305122

理论计算性质

• Acid pKa: 17.489058
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.055645
• LogD (pH = 7.4): 8.055645
• Log P: 8.055645
• 摩尔折射率: 126.6707 cm^3
• 极化性: 49.453312 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: colorless to light brown oil

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H45NO4

详细说明

Sigma Aldrich - S8326

Biochem/physiol Actions
SKI 5C is a selective Sphingosine Kinase 1 (SPHK1) inhibitor.