7'-methyl-5'-oxo-3',5'-dihydro-2'H-spiro[1,3-dioxolane-2,1'-indolizine]-6'-carbonitrile

• ChemBase编号: 167840
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(c(c(=O)n2c(c1)C1(CC2)OCCO1)C#N)C
• Canonical SMILES: N#Cc1c(C)cc2n(c1=O)CCC12OCCO1
• InChI: InChI=1S/C12H12N2O3/c1-8-6-10-12(16-4-5-17-12)2-3-14(10)11(15)9(8)7-13/h6H,2-5H2,1H3
• InChIKey: RQBNYJSVGQGNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7'-methyl-5'-oxo-3',5'-dihydro-2'H-spiro[1,3-dioxolane-2,1'-indolizine]-6'-carbonitrile
• IUPAC传统名: 7'-methyl-5'-oxo-2',3'-dihydrospiro[1,3-dioxolane-2,1'-indolizine]-6'-carbonitrile
• 别名: 2',3'-Dihydro-7'-methyl-5'-oxo-spiro[1,3-dioxolane-2,1'(5'H)-indolizine]-6'-carbonitrile

登记号

• CAS号: 58610-64-3
• PubChem SID: 162261973
• PubChem CID: 1201573

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5345099
• LogD (pH = 7.4): 0.5345099
• Log P: 0.5345099
• 摩尔折射率: 60.7941 cm^3
• 极化性: 22.664566 Å^3
• 极化表面积: 62.56 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Grey Solid

详细说明

Toronto Research Chemicals - D453360

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)