sodium hydrogen [1-hydroxy-3-(pentylamino)-1-phosphonopropyl]phosphonate

• ChemBase编号: 166265
• 分子式: C8H20NNaO7P2
• 平均质量: 327.184192
• 单一同位素质量: 327.06126953
• SMILES: C(CCCNCCC(O)(P(=O)(O)[O-])P(=O)(O)O)C.[Na+]
• Canonical SMILES: CCCCCNCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]
• InChI: InChI=1S/C8H21NO7P2.Na/c1-2-3-4-6-9-7-5-8(10,17(11,12)13)18(14,15)16;/h9-10H,2-7H2,1H3,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1
• InChIKey: GCEDURVNUIBCGE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium hydrogen [1-hydroxy-3-(pentylamino)-1-phosphonopropyl]phosphonate
• IUPAC传统名: sodium hydrogen 1-hydroxy-3-(pentylamino)-1-phosphonopropylphosphonate
• 别名: P,P'-[1-Hydroxy-3-(pentylamino)propylidene]bisphosphonic Acid Sodium Salt; N-Desmethyl Ibandronate Sodium

登记号

• CAS号: 953805-81-7
• PubChem SID: 162260398
• PubChem CID: 71315659

理论计算性质

• Acid pKa: 0.6608183
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.659813
• LogD (pH = 7.4): -4.995654
• Log P: -2.6170213
• 摩尔折射率: 64.7463 cm^3
• 极化性: 26.224476 Å^3
• 极化表面积: 150.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D291755

Ibandronate sodium (I120001) impurity.

参考文献

• Dunn, C., et al.: Drugs, 2001, 61, 685 (2001)
• Szabo, C., et al.: J. Med. Chem., 45, 2185 (2001)