methyl 3-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 473669
• 分子式: C14H17N3O6S2
• 平均质量: 387.43128
• 单一同位素质量: 387.05587728
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H17N3O6S2/c1-15-8-11(18)17-5-4-16(7-9(17)13(15)19)25(21,22)10-3-6-24-12(10)14(20)23-2/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: PIEABNMHAPRZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}thiophene-2-carboxylate
• 别名: methyl 3-[(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)sulfonyl]thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 17.017395
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9513209
• LogD (pH = 7.4): -0.9513209
• Log P: -0.9513209
• 摩尔折射率: 88.1322 cm^3
• 极化性: 34.729565 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.68
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 3