ethyl 2-{6'-cyano-5'-oxo-3',5'-dihydro-2'H-spiro[1,3-dioxolane-2,1'-indolizine]-7'-yl}acetate

• ChemBase编号: 165021
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: c1(c(c(=O)n2c(c1)C1(CC2)OCCO1)C#N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc2n(c(=O)c1C#N)CCC12OCCO1
• InChI: InChI=1S/C15H16N2O5/c1-2-20-13(18)8-10-7-12-15(21-5-6-22-15)3-4-17(12)14(19)11(10)9-16/h7H,2-6,8H2,1H3
• InChIKey: FQVVPISPHQOPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{6'-cyano-5'-oxo-3',5'-dihydro-2'H-spiro[1,3-dioxolane-2,1'-indolizine]-7'-yl}acetate
• IUPAC传统名: ethyl 2-{6'-cyano-5'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,1'-indolizine]-7'-yl}acetate
• 别名: 6'-Cyano-2',3'-dihydro-5'-oxo-spiro[1,3-dioxolane-2,1'(5'H)-indolizine]-7'-acetic Acid Ethyl Ester; NSC 633170; 6'-Cyano-2',3'-dihydro-5'-oxo-spiro[1,3-dioxolane-2,1'(5'H)-indolizine]-7'-acetic Acid Ethyl Ester

登记号

• PubChem SID: 162259154
• PubChem CID: 365495

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16153878
• LogD (pH = 7.4): 0.16153878
• Log P: 0.16153878
• 摩尔折射率: 76.5782 cm^3
• 极化性: 29.019123 Å^3
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Green Solid

详细说明

Toronto Research Chemicals - C979190

Used in the preparation of Camptothecin derivatives, for their therapeutic use as antitumor agents.

参考文献

• Wani, M.C., et al.: J. Med. Chem., 29, 2358 (1986)
• Miller, K.D., et al.: Invest. New Drugs, 22, 69 (1986)
• Punt, C.J.A., et al.: Eur. J. Cancer, 40, 1332 (1986)
• Wang, J.-Q., et al.: Bioorg. Med. Chem., 13, 549 (2005)