1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane sulfuric acid dihydrate

• ChemBase编号: 310240
• 分子式: C14H26N2O6S
• 平均质量: 350.43104
• 单一同位素质量: 350.15115756
• SMILES: S(=O)(=O)(O)O.C1(N2CCCNCC2)Cc2c(C1)cccc2.O.O
• Canonical SMILES: N1CCCN(CC1)C1Cc2c(C1)cccc2.OS(=O)(=O)O.O.O
• InChI: InChI=1S/C14H20N2.H2O4S.2H2O/c1-2-5-13-11-14(10-12(13)4-1)16-8-3-6-15-7-9-16;1-5(2,3)4;;/h1-2,4-5,14-15H,3,6-11H2;(H2,1,2,3,4);2*1H2
• InChIKey: ZGSKVXQSMQJMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane sulfuric acid dihydrate
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane sulfuric acid dihydrate
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane sulfate dihydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3510978
• LogD (pH = 7.4): -1.0933708
• Log P: 1.8269907
• 摩尔折射率: 67.9563 cm^3
• 极化性: 26.543253 Å^3
• 极化表面积: 15.27 Å^2