3-[2-(dimethylamino)ethyl]-11-nitro-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 174654
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1c2c3c(cc1[N+](=O)[O-])c(=O)n(c(=O)c3ccc2)CCN(C)C
• Canonical SMILES: CN(CCn1c(=O)c2cc(cc3c2c(c1=O)ccc3)[N+](=O)[O-])C
• InChI: InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: XXVLKDRPHSFIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-11-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-11-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 2-[2-(Dimethylamino)ethyl]-5-nitro-1H-benz[de]isoquinoline-1,3(2H)-dione; Mitonafide

登记号

• CAS号: 54824-17-8
• PubChem SID: 164230564
• PubChem CID: 327044

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0294322
• LogD (pH = 7.4): 0.7175938
• Log P: 1.8652046
• 摩尔折射率: 86.0055 cm^3
• 极化性: 32.403496 Å^3
• 极化表面积: 86.44 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

详细说明

Toronto Research Chemicals - M371990

A Naphthalimides with potent anticancer activity.