sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9H,11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate

• ChemBase编号: 178747
• 分子式: C23H24N3NaO6
• 平均质量: 461.44293
• 单一同位素质量: 461.15627978
• SMILES: c1(c(ccc2c1cc1c(n2)c2n(C1)c(=O)c(c(c2)C(O)(CC)C(=O)[O-])CO)O)CN(C)C.[Na+]
• Canonical SMILES: CCC(c1cc2c3nc4ccc(c(c4cc3Cn2c(=O)c1CO)CN(C)C)O)(C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C23H25N3O6.Na/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20;/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31);/q;+1/p-1/t23-;/m0./s1
• InChIKey: MKNSEUWGSSBVQF-BQAIUKQQSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9H,11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate
• IUPAC传统名: sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate
• 别名: 1-[(Dimethylamino)methyl]-α-ethyl-9,11-dihydro-α,2-dihydroxy-8-(hydroxymethyl)-9-oxo-indolizino[1,2-b]quinoline-7-acetic Acid Monosodium Salt; Topotecan Carboxylic Acid Sodium Salt

登记号

• CAS号: 123949-08-6
• PubChem SID: 164234657
• PubChem CID: 46783110

理论计算性质

• Acid pKa: 3.1319454
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.5399804
• LogD (pH = 7.4): -2.633484
• Log P: -2.54183
• 摩尔折射率: 129.3454 cm^3
• 极化性: 45.8416 Å^3
• 极化表面积: 137.26 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 - T542510

The novel carboxylate metabolite of Topotecan.

参考文献

• Liu, L., et al.: Annu. Rev. Biochem., 58, 351 (1989)
• Underberg, W., et al.: J. Pharm. Biomed. Anal., 8, 681 (1989)
• Grochow, L., et al.: Drug Metab. Dispos., 20, 706 (1989)
• Scott, D., et al.: Pharm. Res., 10, 1451 (1989)