{1-[ethoxy(hydroxy)phosphoryl]-1-hydroxy-2-(pyridin-3-yl)ethyl}phosphonic acid

• ChemBase编号: 177478
• 分子式: C9H15NO7P2
• 平均质量: 311.165422
• 单一同位素质量: 311.03237509
• SMILES: c1ccc(cn1)CC(P(=O)(O)OCC)(P(=O)(O)O)O
• Canonical SMILES: CCOP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
• InChI: InChI=1S/C9H15NO7P2/c1-2-17-19(15,16)9(11,18(12,13)14)6-8-4-3-5-10-7-8/h3-5,7,11H,2,6H2,1H3,(H,15,16)(H2,12,13,14)
• InChIKey: NAZAWNBBFXHEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[ethoxy(hydroxy)phosphoryl]-1-hydroxy-2-(pyridin-3-yl)ethyl}phosphonic acid
• IUPAC传统名: 1-[ethoxy(hydroxy)phosphoryl]-1-hydroxy-2-(pyridin-3-yl)ethylphosphonic acid
• 别名: [1-Hydroxy-2-(3-pyridinyl)ethylidene]bisphosphonic Acid Monoethyl Ester; Risedronic Acid Monoethyl Ester

登记号

• PubChem SID: 164233388
• PubChem CID: 71752043

理论计算性质

• Acid pKa: 0.7364639
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.454512
• LogD (pH = 7.4): -5.665038
• Log P: -2.3785248
• 摩尔折射率: 66.3556 cm^3
• 极化性: 26.39161 Å^3
• 极化表面积: 137.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R521515

Risedronic acid ester. A pyridinyl biphosphonate bone resorption inhibitor.