1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-5-tert-butyl-2-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 81730
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: n1(CCCNC(=O)OC(C)(C)C)c(cc(c1C)C(=O)O)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCn1c(C)c(cc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c1-12-13(15(21)22)11-14(17(2,3)4)20(12)10-8-9-19-16(23)24-18(5,6)7/h11H,8-10H2,1-7H3,(H,19,23)(H,21,22)
• InChIKey: DIOWQCJIBSMJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-5-tert-butyl-2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-{3-[(tert-butoxycarbonyl)amino]propyl}-5-tert-butyl-2-methylpyrrole-3-carboxylic acid
• 别名: 1-(N-tert-Butoxycarbonylaminopropyl)-5-tert-butyl-2-methylpyrrole-3-carboxylic acid; 1-(3-Aminopropyl)-5-tert-butyl-2-methylpyrrole-3-carboxylic acid, N3-BOC protected

登记号

• MDL号: MFCD01567234
• PubChem SID: 162068849
• PubChem CID: 2735637

理论计算性质

• Acid pKa: 3.3888981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2558945
• LogD (pH = 7.4): -0.051614147
• Log P: 3.354081
• 摩尔折射率: 94.351 cm^3
• 极化性: 36.073032 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 154-156°C

安全信息

• 保存注意事项: Irritant