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

• ChemBase编号: 335819
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H26N4/c1-14-16-5-3-4-6-17(16)19-18(14)13-21-8-10-22-9-7-20(2)11-15(22)12-21/h3-6,15,19H,7-13H2,1-2H3
• InChIKey: WGDLXMRJUIWEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole
• IUPAC传统名: 3-methyl-2-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole
• 别名: 2-methyl-8-[(3-methyl-1H-indol-2-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.766644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5338522
• LogD (pH = 7.4): 0.5843789
• Log P: 2.2008333
• 摩尔折射率: 92.3763 cm^3
• 极化性: 37.076405 Å^3
• 极化表面积: 25.51 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: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.1
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 2