3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36260
• 分子式: C16H26N2O5
• 平均质量: 326.38804
• 单一同位素质量: 326.18417194
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O5/c1-15(2,3)23-14(22)18-8-6-17(7-9-18)12(19)10-11(13(20)21)16(10,4)5/h10-11H,6-9H2,1-5H3,(H,20,21)
• InChIKey: DGSOJHKMFRSUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[4-(tert-butoxycarbonyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]-carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027549
• PubChem SID: 160999567
• PubChem CID: 25219935

理论计算性质

• Acid pKa: 4.099697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6601022
• LogD (pH = 7.4): -2.3451977
• Log P: 0.75393546
• 摩尔折射率: 82.6726 cm^3
• 极化性: 32.4702 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 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