8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 366304
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H19N3O3S/c1-17-11-15(21)19-7-6-18(10-14(19)16(17)22)9-13-5-4-12(23-13)3-2-8-20/h4-5,14,20H,6-11H2,1H3
• InChIKey: MXJPUAHYZXMTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 14.009484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4713613
• LogD (pH = 7.4): -0.31029034
• Log P: -0.22785035
• 摩尔折射率: 84.9302 cm^3
• 极化性: 33.1545 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.16
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4