8-(3-hydroxypropanoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 723817
• 分子式: C11H19N3O3
• 平均质量: 241.28686
• 单一同位素质量: 241.14264148
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCO)C
• Canonical SMILES: OCCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C11H19N3O3/c1-12-3-4-13-5-6-14(10(16)2-7-15)8-9(13)11(12)17/h9,15H,2-8H2,1H3
• InChIKey: BOGJQLFILSMBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypropanoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(3-hydroxypropanoyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-hydroxypropanoyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.771068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2847297
• LogD (pH = 7.4): -2.1590896
• Log P: -2.1572278
• 摩尔折射率: 62.1875 cm^3
• 极化性: 24.166174 Å^3
• 极化表面积: 64.09 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: -0.25
• LOG S: -2.06
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2