N-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide

• ChemBase编号: 642889
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c(NC(=O)C)ccs1)C2
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H18N4O4S/c1-9(20)16-10-3-6-24-13(10)15(23)18-4-5-19-11(7-18)14(22)17(2)8-12(19)21/h3,6,11H,4-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: MECZVGZAESGJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide
• IUPAC传统名: N-(2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}thiophen-3-yl)acetamide
• 别名: N-{2-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-3-thienyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.07555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82247806
• LogD (pH = 7.4): -0.8224867
• Log P: -0.82247794
• 摩尔折射率: 87.8904 cm^3
• 极化性: 32.60634 Å^3
• 极化表面积: 90.03 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: -0.04
• LOG S: -3.03
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2