prop-2-en-1-yl 8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 386727
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: N1(C(=O)OCC=C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: C=CCOC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C12H21N3O2/c1-3-8-17-12(16)15-7-6-14-5-4-13(2)9-11(14)10-15/h3,11H,1,4-10H2,2H3
• InChIKey: MIUCDHPISTZPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl 8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• 别名: allyl 8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7165464
• LogD (pH = 7.4): 0.004654692
• Log P: 0.521611
• 摩尔折射率: 66.816 cm^3
• 极化性: 26.09152 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.53
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3