4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 417146
• 分子式: C12H14N2O5S
• 平均质量: 298.31496
• 单一同位素质量: 298.06234256
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C12H14N2O5S/c15-11(14-2-1-13-7(5-14)12(16)17)10-9-8(6-20-10)18-3-4-19-9/h6-7,13H,1-5H2,(H,16,17)
• InChIKey: YRCRQJFCJLYSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid
• 别名: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3342808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6121392
• LogD (pH = 7.4): -2.7303698
• Log P: -2.6109698
• 摩尔折射率: 69.3624 cm^3
• 极化性: 26.879908 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -3.92
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2