4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid

• ChemBase编号: 710440
• 分子式: C14H18N2O6S
• 平均质量: 342.36752
• 单一同位素质量: 342.08855731
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C14H18N2O6S/c17-14(18)11-9-16(5-4-15-11)23(19,20)10-2-3-12-13(8-10)22-7-1-6-21-12/h2-3,8,11,15H,1,4-7,9H2,(H,17,18)
• InChIKey: BYZORAPPUKVAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid
• 别名: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.4713244
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7196524
• LogD (pH = 7.4): -3.0375636
• Log P: -2.7132392
• 摩尔折射率: 80.4174 cm^3
• 极化性: 32.42604 Å^3
• 极化表面积: 105.17 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: 7
• 质子供体: 2
• Log P: 2.09
• LOG S: -5.55
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 2