8-(1H-indol-2-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 655251
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1[nH]c2c(c1)cccc2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N4O/c1-19-6-8-21-9-7-20(12-16(21)17(19)22)11-14-10-13-4-2-3-5-15(13)18-14/h2-5,10,16,18H,6-9,11-12H2,1H3
• InChIKey: NDHAAHMGLHDCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(1H-indol-2-ylmethyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.660663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9137456
• LogD (pH = 7.4): 0.6600511
• Log P: 0.9393495
• 摩尔折射率: 87.0913 cm^3
• 极化性: 34.927937 Å^3
• 极化表面积: 42.58 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: 2.54
• LOG S: -3.54
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2