N-methyl-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridin-2-amine

• ChemBase编号: 721440
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: N12C(CN(Cc3c(nccc3)NC)CC1)CN(CC2)C
• Canonical SMILES: CNc1ncccc1CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C15H25N5/c1-16-15-13(4-3-5-17-15)10-19-7-9-20-8-6-18(2)11-14(20)12-19/h3-5,14H,6-12H2,1-2H3,(H,16,17)
• InChIKey: NYNNTPDIMJFSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridin-2-amine
• 别名: N-methyl-3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5098243
• LogD (pH = 7.4): -1.101102
• Log P: 0.518212
• 摩尔折射率: 84.7215 cm^3
• 极化性: 32.11259 Å^3
• 极化表面积: 34.64 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: 1
• Log P: 1.5
• LOG S: -1.48
• 极化表面积: 34.64 Å^2
• 可自由旋转的化学键: 3