2-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 342806
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(oc(cc1)C)c1cc(CN2CC3N(CC2)CCN(C3)C)ccc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H27N3O/c1-16-6-7-20(24-16)18-5-3-4-17(12-18)13-22-9-11-23-10-8-21(2)14-19(23)15-22/h3-7,12,19H,8-11,13-15H2,1-2H3
• InChIKey: OHZWGVCSUJRNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-methyl-8-[3-(5-methyl-2-furyl)benzyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.399895
• LogD (pH = 7.4): 0.953925
• Log P: 2.5756822
• 摩尔折射率: 99.0479 cm^3
• 极化性: 39.668583 Å^3
• 极化表面积: 22.86 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: 2.0
• LOG S: -2.27
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3