tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 282362
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: N1(C(=O)OC(C)(C)C)C2C(NC(=O)C1)CNCC2
• Canonical SMILES: O=C1NC2CNCCC2N(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)15-7-10(16)14-8-6-13-5-4-9(8)15/h8-9,13H,4-7H2,1-3H3,(H,14,16)
• InChIKey: SHYRWTGDWRQYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-oxo-octahydropyrido[3,4-b]piperazine-1-carboxylate
• 别名: tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate

登记号

• MDL号: MFCD17977227
• PubChem SID: 180667893
• PubChem CID: 50986397

理论计算性质

• Acid pKa: 12.858253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6529713
• LogD (pH = 7.4): -2.3261342
• Log P: -0.5429281
• 摩尔折射率: 65.4842 cm^3
• 极化性: 26.064352 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144 - 146°C
• 疏水性(logP): 0.882

产品相关信息

• 纯度: 95%