9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

• ChemBase编号: 218538
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(C(C3C(OC1=N)(OC2C1=CCC2C(C1C2)(C)C)CCCC3)(C#N)C#N)C#N
• Canonical SMILES: N#CC12C(=N)OC3(OC1C1=CCC4CC1C4(C)C)C(C2(C#N)C#N)CCCC3
• InChI: InChI=1S/C22H24N4O2/c1-19(2)13-6-7-14(15(19)9-13)17-21(12-25)18(26)28-22(27-17)8-4-3-5-16(22)20(21,10-23)11-24/h7,13,15-17,26H,3-6,8-9H2,1-2H3
• InChIKey: QKOHRCZMOIYJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile
• IUPAC传统名: 9-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}-12-imino-10,11-dioxatricyclo[6.2.2.0^1,^6]dodecane-7,7,8-tricarbonitrile

登记号

• PubChem SID: 164274448
• PubChem CID: 3354490

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6564465
• LogD (pH = 7.4): 2.7398753
• Log P: 2.7410495
• 摩尔折射率: 111.8553 cm^3
• 极化性: 39.033913 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds