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

• ChemBase编号: 757037
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1ncc[nH]1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C12H19N5O/c1-15-4-6-17-7-5-16(8-10(17)12(15)18)9-11-13-2-3-14-11/h2-3,10H,4-9H2,1H3,(H,13,14)
• InChIKey: QWQXYGOQFJFFAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7682433
• LogD (pH = 7.4): -1.2966139
• Log P: -1.1247172
• 摩尔折射率: 68.4091 cm^3
• 极化性: 26.530106 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.34
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2