2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 864447
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(N2CC3N(CC2)CCN(C3)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N6O/c1-20-6-7-21-8-9-23(13-14(21)12-20)16-11-18-10-15(19-16)17(24)22-4-2-3-5-22/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: VKDHVTYLPFCHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-methyl-8-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2202678
• LogD (pH = 7.4): -0.48321262
• Log P: 0.0840488
• 摩尔折射率: 94.2975 cm^3
• 极化性: 35.492447 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.03
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2