4'-(2H5)ethyl-1',3',4',7',8',10'-hexahydrospiro[1,3-dioxolane-2,6'-pyrano[3,4-f]indolizine]-3',10'-dione

• ChemBase编号: 168530
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: n12c(cc3c(c1=O)COC(=O)C3CC)C1(CC2)OCCO1
• Canonical SMILES: CCC1C(=O)OCc2c1cc1n(c2=O)CCC21OCCO2
• InChI: InChI=1S/C15H17NO5/c1-2-9-10-7-12-15(20-5-6-21-15)3-4-16(12)13(17)11(10)8-19-14(9)18/h7,9H,2-6,8H2,1H3
• InChIKey: XPSBJTPRMIDKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(^2H₅)ethyl-1',3',4',7',8',10'-hexahydrospiro[1,3-dioxolane-2,6'-pyrano[3,4-f]indolizine]-3',10'-dione
• IUPAC传统名: 4'-(^2H₅)ethyl-1',4',7',8'-tetrahydrospiro[1,3-dioxolane-2,6'-pyrano[3,4-f]indolizine]-3',10'-dione
• 别名: (±)-4'-ethyl-7',8'-dihydro-spiro[1,3-dioxolane-2,6'(3'H)-[1H]pyrano[3,4-f]indolizine]-3',10'(4'H)-dione-d5; 4'-Ethyl-7',8'-dihydro-spiro[1,3-dioxolane-2,6'(3'H)-[1H]pyrano[3,4-f]indolizine]-3',10'(4'H)-dione-d5

登记号

• PubChem SID: 162262662
• PubChem CID: 71316569

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61378354
• LogD (pH = 7.4): 0.61378354
• Log P: 0.61378354
• 摩尔折射率: 73.822 cm^3
• 极化性: 28.412714 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - E917342

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)